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IBS-ZINC02342057

 MMsINC code: MMs01837630
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1ccc(cc1)C1N(CCc2ccccc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C25H20ClN3O2/c26-18-12-10-17(11-13-18)24-21-22(19-8-4-5-9-20(19)30)27-28-23(21)25(31)29(24)15-14-16-6-2-1-3-7-16/h1-13,24,30H,14-15H2,(H,27,28)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=136.811 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: 0.10933  Sterimol/B1: 3.45617  Sterimol/B2: 5.2753  Sterimol/B3: 5.92499
  Sterimol/B4: 6.04591  Sterimol/L: 17.3153 
 
 Surface and Volume Properties
  Accessible surface: 667.008  Positive charged surface: 353.645  Negative charged surface: 313.364  Volume: 397.375
  Hydrophobic surface: 525.298  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.