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CHEMDIV-ZINC06869174

 MMsINC code: MMs01049827
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)CCCOc1ccccc1
InChI:   InChI=1/C20H20ClN3O3/c21-15-10-8-14(9-11-15)17-13-19(26)24-20(22-17)23-18(25)7-4-12-27-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H2,22,23,24,25,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.93508  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024156  Sterimol/B1: 3.40424  Sterimol/B2: 3.55303  Sterimol/B3: 6.20247
  Sterimol/B4: 6.58788  Sterimol/L: 18.7509 
 
 Surface and Volume Properties
  Accessible surface: 676.43  Positive charged surface: 382.447  Negative charged surface: 293.983  Volume: 354.375
  Hydrophobic surface: 539.995  Hydrophilic surface: 136.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.