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CHEMBRIDGE-ZINC01081019

 MMsINC code: MMs00659487
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N1CCCCC1)c1cnn(c1NC(=O)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H24N4O2/c28-21(16-18-10-4-1-5-11-18)25-22-20(23(29)26-14-8-3-9-15-26)17-24-27(22)19-12-6-2-7-13-19/h1-2,4-7,10-13,17H,3,8-9,14-16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.6758  SlogP: 3.67957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075953  Sterimol/B1: 2.85008  Sterimol/B2: 3.17348  Sterimol/B3: 4.22871
  Sterimol/B4: 7.45169  Sterimol/L: 17.3475 
 
 Surface and Volume Properties
  Accessible surface: 641.982  Positive charged surface: 427.902  Negative charged surface: 214.08  Volume: 379.625
  Hydrophobic surface: 577.348  Hydrophilic surface: 64.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.