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COMGENEX-ZINC06675709

 MMsINC code: MMs01178060
Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(N(CC1C2CC(C1)C=C2)Cc1cccnc1)c1ncc(nc1)C
InChI:   InChI=1/C20H22N4O/c1-14-9-23-19(11-22-14)20(25)24(12-16-3-2-6-21-10-16)13-18-8-15-4-5-17(18)7-15/h2-6,9-11,15,17-18H,7-8,12-13H2,1H3/t15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -1.30804  SlogP: 3.30102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16793  Sterimol/B1: 2.30015  Sterimol/B2: 3.00529  Sterimol/B3: 4.75005
  Sterimol/B4: 9.118  Sterimol/L: 14.3053 
 
 Surface and Volume Properties
  Accessible surface: 567.248  Positive charged surface: 416.557  Negative charged surface: 150.691  Volume: 332
  Hydrophobic surface: 474.964  Hydrophilic surface: 92.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.