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COMGENEX-ZINC06683200

MMsINC code: MMs01181362

Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1)c1ccncc1
InChI:   InChI=1/C22H20N4O/c1-25-20(14-18-6-2-3-8-21(18)25)16-26(15-19-7-4-5-11-24-19)22(27)17-9-12-23-13-10-17/h2-14H,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -2.93429  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886238  Sterimol/B1: 2.57006  Sterimol/B2: 3.23226  Sterimol/B3: 4.54317
  Sterimol/B4: 9.23249  Sterimol/L: 14.9963 
 
 Surface and Volume Properties
  Accessible surface: 594.735  Positive charged surface: 390.501  Negative charged surface: 199.112  Volume: 353
  Hydrophobic surface: 535.984  Hydrophilic surface: 58.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1

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Ions/Tautomers related molecules: no related molecules available.