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PUBCHEM-ZINC03689796

 MMsINC code: MMs03043259
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)-c3ccccc3)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C25H25ClN2O/c1-29-24-13-11-19(26)16-22(24)25-20(9-5-6-14-27)21-15-18(10-12-23(21)28-25)17-7-3-2-4-8-17/h2-4,7-8,10-13,15-16,28H,5-6,9,14,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -7.41094  SlogP: 6.44527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129205  Sterimol/B1: 2.35469  Sterimol/B2: 3.72104  Sterimol/B3: 8.33706
  Sterimol/B4: 9.03113  Sterimol/L: 17.5695 
 
 Surface and Volume Properties
  Accessible surface: 707.595  Positive charged surface: 427.011  Negative charged surface: 266.476  Volume: 403.875
  Hydrophobic surface: 616.423  Hydrophilic surface: 91.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03043260
PUBCHEM-ZINC03689796