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COMGENEX-ZINC04157825

 MMsINC code: MMs01129797
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCc1cccnc1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H22N4O/c1-17-7-6-12-27-21(16-26-23(17)27)20(19-9-3-2-4-10-19)13-22(28)25-15-18-8-5-11-24-14-18/h2-12,14,16,20H,13,15H2,1H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -3.02733  SlogP: 4.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971637  Sterimol/B1: 2.42987  Sterimol/B2: 2.92379  Sterimol/B3: 5.65997
  Sterimol/B4: 9.17977  Sterimol/L: 18.6726 
 
 Surface and Volume Properties
  Accessible surface: 662.74  Positive charged surface: 435.776  Negative charged surface: 226.964  Volume: 368.875
  Hydrophobic surface: 593.496  Hydrophilic surface: 69.244
 
 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.