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IBS-ZINC05343974

 MMsINC code: MMs01940895
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1ccc(C)c(C)c1O
InChI:   InChI=1/C20H21N3O3/c1-12-4-9-16(19(24)13(12)2)17-10-18(23-22-17)20(25)21-11-14-5-7-15(26-3)8-6-14/h4-10,24H,11H2,1-3H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=79.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.60587  SlogP: 3.60414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232607  Sterimol/B1: 3.28744  Sterimol/B2: 4.1972  Sterimol/B3: 4.53808
  Sterimol/B4: 4.75154  Sterimol/L: 20.8706 
 
 Surface and Volume Properties
  Accessible surface: 649.925  Positive charged surface: 414.963  Negative charged surface: 234.962  Volume: 340.25
  Hydrophobic surface: 498.201  Hydrophilic surface: 151.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.