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ENAMINE-ZINC03593708

 MMsINC code: MMs01519512
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2ccc(cc2)CC)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-3-13-8-10-14(11-9-13)22-17(25)12-24-18(26)20(2,23-19(24)27)15-6-4-5-7-16(15)21/h4-11H,3,12H2,1-2H3,(H,22,25)(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.84946  SlogP: 3.61957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577045  Sterimol/B1: 3.32208  Sterimol/B2: 4.13236  Sterimol/B3: 4.92949
  Sterimol/B4: 5.0623  Sterimol/L: 20.14 
 
 Surface and Volume Properties
  Accessible surface: 633.728  Positive charged surface: 357.599  Negative charged surface: 276.13  Volume: 350.625
  Hydrophobic surface: 476.417  Hydrophilic surface: 157.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.