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IFLAB-ZINC05257996

 MMsINC code: MMs02087094
Type: Neutral
Formula: C22H22N4O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChI:   InChI=1/C22H22N4O3/c27-21(13-20(22(28)29)24-15-16-5-4-12-23-14-16)26-19-10-8-18(9-11-19)25-17-6-2-1-3-7-17/h1-12,14,20,24-25H,13,15H2,(H,26,27)(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.36175  SlogP: 3.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319336  Sterimol/B1: 3.21931  Sterimol/B2: 3.99631  Sterimol/B3: 6.13248
  Sterimol/B4: 6.18065  Sterimol/L: 19.1978 
 
 Surface and Volume Properties
  Accessible surface: 681.772  Positive charged surface: 440.355  Negative charged surface: 241.417  Volume: 376.75
  Hydrophobic surface: 515.987  Hydrophilic surface: 165.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.