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PUBCHEM-ZINC03737885

 MMsINC code: MMs03064963
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCC)cc1C(C)C
InChI:   InChI=1/C22H25ClN2O/c1-4-26-15-6-7-16(18(12-15)13(2)3)21-22-17(9-10-24-21)19-11-14(23)5-8-20(19)25-22/h5-8,11-13,21,24-25H,4,9-10H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -6.13621  SlogP: 5.67397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106904  Sterimol/B1: 2.53753  Sterimol/B2: 3.24148  Sterimol/B3: 4.88788
  Sterimol/B4: 9.54134  Sterimol/L: 16.8407 
 
 Surface and Volume Properties
  Accessible surface: 642.104  Positive charged surface: 402.208  Negative charged surface: 234.725  Volume: 367.75
  Hydrophobic surface: 548.23  Hydrophilic surface: 93.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064964
PUBCHEM-ZINC03737885