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NCID-ZINC06005551

 MMsINC code: MMs02515877
Type: Ionized
Formula: C38H36N5O2+
SMILES:   O=C(NCCC[NH2+]CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1c
ccc2)-c1ccccc1
InChI:   InChI=1/C38H35N5O2/c44-37(31-25-35(27-13-3-1-4-14-27)42-33-19-9-7-17-29(31)33)40-23-11-21-39-22-12-24-41-38(45)32-26-36(28-15-5-2-6-16-28)43-34-20-10-8-18-30(32)34/h1-10,13-20,25-26,39H,11-12,21-24H2,(H,40,44)(H,41,45)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.739 g/mol  logS: -9.58501  SlogP: 5.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00873839  Sterimol/B1: 2.56987  Sterimol/B2: 2.66898  Sterimol/B3: 3.68754
  Sterimol/B4: 11.5579  Sterimol/L: 25.4649 
 
 Surface and Volume Properties
  Accessible surface: 1035.86  Positive charged surface: 635.288  Negative charged surface: 382.624  Volume: 602.75
  Hydrophobic surface: 885.436  Hydrophilic surface: 150.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02515876
NCID-ZINC06005551