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PUBCHEM-ZINC03737704

 MMsINC code: MMs03064801
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)C(C)(C)C
InChI:   InChI=1/C22H25ClN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -6.32422  SlogP: 5.45797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242788  Sterimol/B1: 3.16126  Sterimol/B2: 4.18203  Sterimol/B3: 6.34309
  Sterimol/B4: 6.58332  Sterimol/L: 15.8505 
 
 Surface and Volume Properties
  Accessible surface: 632.622  Positive charged surface: 396.578  Negative charged surface: 230.068  Volume: 363.5
  Hydrophobic surface: 555.902  Hydrophilic surface: 76.72
 
 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


MMs03064802
PUBCHEM-ZINC03737704