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PUBCHEM-ZINC03735208

 MMsINC code: MMs03063411
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-23-13-17(7-10-22(23)30-15-16-5-3-2-4-6-16)24-25-19(11-12-27-24)20-14-18(26)8-9-21(20)28-25/h2-10,13-14,24,27-28H,11-12,15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.12292  SlogP: 6.00587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124596  Sterimol/B1: 2.33687  Sterimol/B2: 3.58712  Sterimol/B3: 7.32265
  Sterimol/B4: 7.77531  Sterimol/L: 19.9446 
 
 Surface and Volume Properties
  Accessible surface: 717.399  Positive charged surface: 442.646  Negative charged surface: 268.932  Volume: 397.625
  Hydrophobic surface: 664.475  Hydrophilic surface: 52.924
 
 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: 0
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Ions/Tautomers related molecules


MMs03063412
PUBCHEM-ZINC03735208