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CHEMDIV-ZINC04928978

 MMsINC code: MMs00969188
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(C)c1cc(OC)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O3/c1-11-4-6-12(7-5-11)17-16-18(21-20(24)19(16)23-22-17)14-9-8-13(25-2)10-15(14)26-3/h4-10,18H,1-3H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=100.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.98013  SlogP: 3.33062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371852  Sterimol/B1: 4.00941  Sterimol/B2: 4.23314  Sterimol/B3: 6.02196
  Sterimol/B4: 8.4074  Sterimol/L: 13.2185 
 
 Surface and Volume Properties
  Accessible surface: 597.754  Positive charged surface: 409.558  Negative charged surface: 188.195  Volume: 330.375
  Hydrophobic surface: 442.321  Hydrophilic surface: 155.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.