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IBS-ZINC02197366

 MMsINC code: MMs01799293
Type: Neutral
Formula: C20H17Cl2N3O3
SMILES:   Clc1cc(ccc1Cl)C1N(CCCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C20H17Cl2N3O3/c21-13-7-6-11(10-14(13)22)19-16-17(12-4-1-2-5-15(12)27)23-24-18(16)20(28)25(19)8-3-9-26/h1-2,4-7,10,19,26-27H,3,8-9H2,(H,23,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=117.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.28 g/mol  logS: -5.40532  SlogP: 4.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159885  Sterimol/B1: 4.26583  Sterimol/B2: 4.73842  Sterimol/B3: 5.83245
  Sterimol/B4: 6.22226  Sterimol/L: 15.2785 
 
 Surface and Volume Properties
  Accessible surface: 617.285  Positive charged surface: 333.113  Negative charged surface: 284.172  Volume: 358.625
  Hydrophobic surface: 422.284  Hydrophilic surface: 195.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.