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COMGENEX-ZINC04630072

 MMsINC code: MMs01152372
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCc1ccncc1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H22N4O/c1-17-6-5-13-27-21(16-26-23(17)27)20(19-7-3-2-4-8-19)14-22(28)25-15-18-9-11-24-12-10-18/h2-13,16,20H,14-15H2,1H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0229 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: 0.10156  Sterimol/B1: 2.62811  Sterimol/B2: 2.77856  Sterimol/B3: 5.69744
  Sterimol/B4: 9.05195  Sterimol/L: 18.1824 
 
 Surface and Volume Properties
  Accessible surface: 662.949  Positive charged surface: 439.123  Negative charged surface: 223.826  Volume: 371.25
  Hydrophobic surface: 592.891  Hydrophilic surface: 70.058
 
 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.