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COMGENEX-ZINC06872410

 MMsINC code: MMs01219356
Type: Neutral
Formula: C20H24N4O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)C)c1cccnc1
InChI:   InChI=1/C20H24N4O2/c1-15(2)22-20(25)24(13-16-7-4-3-5-8-16)14-18-11-19(23-26-18)17-9-6-10-21-12-17/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.02008  SlogP: 3.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706051  Sterimol/B1: 2.56296  Sterimol/B2: 2.9907  Sterimol/B3: 4.78776
  Sterimol/B4: 9.54082  Sterimol/L: 17.9404 
 
 Surface and Volume Properties
  Accessible surface: 633.512  Positive charged surface: 428.309  Negative charged surface: 205.204  Volume: 353.25
  Hydrophobic surface: 522.682  Hydrophilic surface: 110.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.