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IBS-ZINC02092591

 MMsINC code: MMs01782669
Type: Neutral
Formula: C23H22N4O2
SMILES:   O=C1N(\N=C\c2ccc(cc2)C)CC(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C23H22N4O2/c1-15-7-9-16(10-8-15)13-24-27-14-20(28)26-12-11-18-17-5-3-4-6-19(17)25-21(18)23(26,2)22(27)29/h3-10,13,25H,11-12,14H2,1-2H3/b24-13+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.0754  SlogP: 3.26399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630604  Sterimol/B1: 3.21924  Sterimol/B2: 4.26723  Sterimol/B3: 4.76356
  Sterimol/B4: 7.3515  Sterimol/L: 18.5791 
 
 Surface and Volume Properties
  Accessible surface: 650.111  Positive charged surface: 396.856  Negative charged surface: 248.093  Volume: 369.25
  Hydrophobic surface: 538.028  Hydrophilic surface: 112.083
 
 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.