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CHEMDIV-ZINC06797239

 MMsINC code: MMs01025728
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N5O2/c28-20(23-11-9-15-13-25-17-6-2-1-5-16(15)17)14-27-21-18(7-3-10-24-21)26-12-4-8-19(26)22(27)29/h1-8,10,12-13,25H,9,11,14H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -3.26235  SlogP: 2.67267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576885  Sterimol/B1: 3.14578  Sterimol/B2: 3.41663  Sterimol/B3: 4.15195
  Sterimol/B4: 7.92845  Sterimol/L: 17.8211 
 
 Surface and Volume Properties
  Accessible surface: 662.189  Positive charged surface: 390.083  Negative charged surface: 267.387  Volume: 361.25
  Hydrophobic surface: 499.87  Hydrophilic surface: 162.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.