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COMGENEX-ZINC06775230

 MMsINC code: MMs01207359
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(NC(C)c1ccccc1)CCNc1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C22H24N4O/c1-15(16-7-3-2-4-8-16)24-20(27)13-14-23-22-18-9-5-6-10-19(18)25-21(26-22)17-11-12-17/h2-10,15,17H,11-14H2,1H3,(H,24,27)(H,23,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.68553  SlogP: 4.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335016  Sterimol/B1: 2.07189  Sterimol/B2: 4.42344  Sterimol/B3: 5.41739
  Sterimol/B4: 7.57198  Sterimol/L: 19.1508 
 
 Surface and Volume Properties
  Accessible surface: 690.637  Positive charged surface: 431.522  Negative charged surface: 253.16  Volume: 367.125
  Hydrophobic surface: 551.018  Hydrophilic surface: 139.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.