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CHEMDIV-ZINC06752972

 MMsINC code: MMs01016143
Type: Neutral
Formula: C21H19Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C21H19Cl2N3O2/c1-2-3-10-26-20(12-8-9-14(22)15(23)11-12)17-18(24-25-19(17)21(26)28)13-6-4-5-7-16(13)27/h4-9,11,20,27H,2-3,10H2,1H3,(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=107.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.308 g/mol  logS: -6.45029  SlogP: 5.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19209  Sterimol/B1: 2.40601  Sterimol/B2: 4.2513  Sterimol/B3: 7.68517
  Sterimol/B4: 8.14885  Sterimol/L: 16.1623 
 
 Surface and Volume Properties
  Accessible surface: 639.669  Positive charged surface: 332.893  Negative charged surface: 306.775  Volume: 371.5
  Hydrophobic surface: 476.237  Hydrophilic surface: 163.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.