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COMGENEX-ZINC06682285

 MMsINC code: MMs01180446
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)c1nc2c(cc1)cccc2
InChI:   InChI=1/C26H25N5O/c1-18-15-21(30(2)29-18)17-31(14-13-20-16-27-24-10-6-4-8-22(20)24)26(32)25-12-11-19-7-3-5-9-23(19)28-25/h3-12,15-16,27H,13-14,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -4.85001  SlogP: 5.26869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655395  Sterimol/B1: 2.14273  Sterimol/B2: 2.31322  Sterimol/B3: 5.50973
  Sterimol/B4: 8.82516  Sterimol/L: 18.7427 
 
 Surface and Volume Properties
  Accessible surface: 676.902  Positive charged surface: 411.617  Negative charged surface: 256.074  Volume: 417.375
  Hydrophobic surface: 565.943  Hydrophilic surface: 110.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.