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CHEMDIV-ZINC06736814

 MMsINC code: MMs01004890
Type: Neutral
Formula: C19H17N3O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O3/c1-12-2-5-14(6-3-12)15-9-16(22-21-15)19(23)20-10-13-4-7-17-18(8-13)25-11-24-17/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=57.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.71207  SlogP: 3.31022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265236  Sterimol/B1: 3.31267  Sterimol/B2: 3.49719  Sterimol/B3: 4.21062
  Sterimol/B4: 4.82998  Sterimol/L: 20.6079 
 
 Surface and Volume Properties
  Accessible surface: 613.966  Positive charged surface: 369.288  Negative charged surface: 244.679  Volume: 314.5
  Hydrophobic surface: 445.137  Hydrophilic surface: 168.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.