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CHEMDIV-ZINC05055199

 MMsINC code: MMs00984210
Type: Neutral
Formula: C20H17N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCc3c2cccc3)-c2c1cccc2
InChI:   InChI=1/C20H17N3O2/c24-19(22-10-9-14-5-1-3-7-17(14)22)12-23-20-15(11-21-23)13-25-18-8-4-2-6-16(18)20/h1-8,11H,9-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -4.3572  SlogP: 3.56457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156164  Sterimol/B1: 3.00873  Sterimol/B2: 5.2029  Sterimol/B3: 5.98047
  Sterimol/B4: 6.25415  Sterimol/L: 14.5727 
 
 Surface and Volume Properties
  Accessible surface: 550.906  Positive charged surface: 355.726  Negative charged surface: 195.179  Volume: 311.875
  Hydrophobic surface: 478.992  Hydrophilic surface: 71.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.