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CHEMDIV-ZINC06803891

 MMsINC code: MMs01031052
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(NCc1ncccc1)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C26H29N5O/c1-16-9-10-22(14-17(16)2)31-26-25(20(5)30-31)18(3)23(19(4)29-26)11-12-24(32)28-15-21-8-6-7-13-27-21/h6-10,13-14H,11-12,15H2,1-5H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.16513  SlogP: 4.87297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769052  Sterimol/B1: 2.40627  Sterimol/B2: 4.42065  Sterimol/B3: 4.54392
  Sterimol/B4: 9.09362  Sterimol/L: 21.3035 
 
 Surface and Volume Properties
  Accessible surface: 775.418  Positive charged surface: 485.255  Negative charged surface: 283.911  Volume: 434.875
  Hydrophobic surface: 692.458  Hydrophilic surface: 82.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.