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COMGENEX-ZINC04629993

 MMsINC code: MMs01152320
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCc1ncccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H22N4O3/c29-24(26-11-9-18-5-1-3-10-25-18)14-19(17-7-8-21-22(13-17)31-16-30-21)20-15-27-23-6-2-4-12-28(20)23/h1-8,10,12-13,15,19H,9,11,14,16H2,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -3.17987  SlogP: 3.38517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691498  Sterimol/B1: 3.06909  Sterimol/B2: 4.38016  Sterimol/B3: 4.93067
  Sterimol/B4: 8.69196  Sterimol/L: 19.9419 
 
 Surface and Volume Properties
  Accessible surface: 710.358  Positive charged surface: 466.205  Negative charged surface: 244.153  Volume: 394
  Hydrophobic surface: 593.66  Hydrophilic surface: 116.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.