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CHEMDIV-ZINC06752920

 MMsINC code: MMs01016098
Type: Neutral
Formula: C20H17Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H17Cl2N3O2/c1-2-9-25-19(11-7-8-13(21)14(22)10-11)16-17(23-24-18(16)20(25)27)12-5-3-4-6-15(12)26/h3-8,10,19,26H,2,9H2,1H3,(H,23,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.281 g/mol  logS: -5.93507  SlogP: 5.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189053  Sterimol/B1: 2.404  Sterimol/B2: 4.88051  Sterimol/B3: 7.3792
  Sterimol/B4: 7.5525  Sterimol/L: 15.1015 
 
 Surface and Volume Properties
  Accessible surface: 605.983  Positive charged surface: 304.02  Negative charged surface: 301.963  Volume: 350.625
  Hydrophobic surface: 442.248  Hydrophilic surface: 163.735
 
 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.