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PUBCHEM-ZINC03737780

 MMsINC code: MMs03064865
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(OCC)cc2)c(OCC)cc1C
InChI:   InChI=1/C22H25ClN2O2/c1-4-26-14-6-7-19-16(11-14)15-8-9-24-21(22(15)25-19)17-12-18(23)13(3)10-20(17)27-5-2/h6-7,10-12,21,24-25H,4-5,8-9H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.16991  SlogP: 5.25769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153171  Sterimol/B1: 4.44299  Sterimol/B2: 4.86601  Sterimol/B3: 5.93216
  Sterimol/B4: 6.7522  Sterimol/L: 17.8084 
 
 Surface and Volume Properties
  Accessible surface: 666.422  Positive charged surface: 434.197  Negative charged surface: 226.284  Volume: 371.75
  Hydrophobic surface: 587.464  Hydrophilic surface: 78.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03064866
PUBCHEM-ZINC03737780