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IBS-ZINC05341880

 MMsINC code: MMs01940138
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1[nH]nc(c1)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C20H19N3O4/c1-11-5-12(2)19(24)14(6-11)15-8-16(23-22-15)20(25)21-9-13-3-4-17-18(7-13)27-10-26-17/h3-8,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=72.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.51059  SlogP: 3.32424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276657  Sterimol/B1: 2.2995  Sterimol/B2: 3.22081  Sterimol/B3: 4.36971
  Sterimol/B4: 7.24562  Sterimol/L: 19.7464 
 
 Surface and Volume Properties
  Accessible surface: 645.093  Positive charged surface: 411.292  Negative charged surface: 233.801  Volume: 338.625
  Hydrophobic surface: 449.845  Hydrophilic surface: 195.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.