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NCID-ZINC06018712

 MMsINC code: MMs02517652
Type: Neutral
Formula: C39H35N7O2
SMILES:   O=C(NCCN(CCNC(=O)c1nn(c-2c1Cc1c-2cccc1)-c1ccccc1)C)c1nn(c-2c
1Cc1c-2cccc1)-c1ccccc1
InChI:   InChI=1/C39H35N7O2/c1-44(22-20-40-38(47)34-32-24-26-12-8-10-18-30(26)36(32)45(42-34)28-14-4-2-5-15-28)23-21-41-39(48)35-33-25-27-13-9-11-19-31(27)37(33)46(43-35)29-16-6-3-7-17-29/h2-19H,20-25H2,1H3,(H,40,47)(H,41,48)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 633.756 g/mol  logS: -9.08825  SlogP: 5.29194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00986787  Sterimol/B1: 2.36804  Sterimol/B2: 2.45404  Sterimol/B3: 4.58135
  Sterimol/B4: 10.0759  Sterimol/L: 29.003 
 
 Surface and Volume Properties
  Accessible surface: 1049.07  Positive charged surface: 644.683  Negative charged surface: 404.389  Volume: 614.375
  Hydrophobic surface: 908.621  Hydrophilic surface: 140.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02517653
NCID-ZINC06018712