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IBS-ZINC04037555

 MMsINC code: MMs01876284
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1n[nH]c(c1)-c1ccc(C)c(C)c1O
InChI:   InChI=1/C20H19N3O4/c1-11-3-5-14(19(24)12(11)2)15-8-16(23-22-15)20(25)21-9-13-4-6-17-18(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)=92.5053 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: 0.0339644  Sterimol/B1: 3.33284  Sterimol/B2: 3.92891  Sterimol/B3: 4.47176
  Sterimol/B4: 4.79686  Sterimol/L: 20.6257 
 
 Surface and Volume Properties
  Accessible surface: 641.133  Positive charged surface: 398.783  Negative charged surface: 242.35  Volume: 338.25
  Hydrophobic surface: 443.63  Hydrophilic surface: 197.503
 
 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.