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CHEMDIV-ZINC06771046

 MMsINC code: MMs01019169
Type: Neutral
Formula: C21H19N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCc1cc(ccc1)C)cccc2
InChI:   InChI=1/C21H19N3O3/c1-14-5-4-6-15(11-14)9-10-22-19(25)13-24-20-16-7-2-3-8-18(16)27-21(26)17(20)12-23-24/h2-8,11-12H,9-10,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=97.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.46627  SlogP: 3.01639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591906  Sterimol/B1: 3.2827  Sterimol/B2: 4.24669  Sterimol/B3: 4.53922
  Sterimol/B4: 6.95018  Sterimol/L: 17.4013 
 
 Surface and Volume Properties
  Accessible surface: 632.74  Positive charged surface: 384.306  Negative charged surface: 248.435  Volume: 345.625
  Hydrophobic surface: 507.607  Hydrophilic surface: 125.133
 
 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.