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IBS-ZINC04844268

 MMsINC code: MMs01901135
Type: Neutral
Formula: C20H21N3O3
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C20H21N3O3/c1-11-5-4-6-16(12(11)2)22-19(25)17-13(3)21-20(26)23-18(17)14-7-9-15(24)10-8-14/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.37826  SlogP: 3.37114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149069  Sterimol/B1: 2.89423  Sterimol/B2: 4.69859  Sterimol/B3: 5.85306
  Sterimol/B4: 6.28432  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 568.36  Positive charged surface: 333.124  Negative charged surface: 235.236  Volume: 335.625
  Hydrophobic surface: 403.996  Hydrophilic surface: 164.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.