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IBS-ZINC02434318

 MMsINC code: MMs01862954
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1cc(ccc1)C1N(CCc2ccccc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C25H20ClN3O2/c26-18-10-6-9-17(15-18)24-21-22(19-11-4-5-12-20(19)30)27-28-23(21)25(31)29(24)14-13-16-7-2-1-3-8-16/h1-12,15,24,30H,13-14H2,(H,27,28)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=135.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.907 g/mol  logS: -6.50117  SlogP: 5.31907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112847  Sterimol/B1: 3.42983  Sterimol/B2: 4.87199  Sterimol/B3: 5.94523
  Sterimol/B4: 6.45634  Sterimol/L: 17.3144 
 
 Surface and Volume Properties
  Accessible surface: 661.794  Positive charged surface: 351.739  Negative charged surface: 310.055  Volume: 398.25
  Hydrophobic surface: 520.084  Hydrophilic surface: 141.71
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.