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COMGENEX-ZINC06663782

 MMsINC code: MMs01176912
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(N(Cc1nc2c(n1C)cccc2)CCc1c2c([nH]c1)cccc2)c1cccnc1
InChI:   InChI=1/C25H23N5O/c1-29-23-11-5-4-10-22(23)28-24(29)17-30(25(31)19-7-6-13-26-15-19)14-12-18-16-27-21-9-3-2-8-20(18)21/h2-11,13,15-16,27H,12,14,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -4.19958  SlogP: 4.96027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133081  Sterimol/B1: 2.24249  Sterimol/B2: 5.9463  Sterimol/B3: 6.09217
  Sterimol/B4: 6.90636  Sterimol/L: 17.3188 
 
 Surface and Volume Properties
  Accessible surface: 657.55  Positive charged surface: 403.786  Negative charged surface: 249.014  Volume: 400.875
  Hydrophobic surface: 549.48  Hydrophilic surface: 108.07
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.