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CHEMBRIDGE-ZINC02816545

 MMsINC code: MMs00718033
Type: Neutral
Formula: C25H35ClN2O
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C25H35ClN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.021 g/mol  logS: -6.91152  SlogP: 6.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128389  Sterimol/B1: 2.48169  Sterimol/B2: 4.08165  Sterimol/B3: 4.60352
  Sterimol/B4: 9.64453  Sterimol/L: 16.8864 
 
 Surface and Volume Properties
  Accessible surface: 709.623  Positive charged surface: 465.045  Negative charged surface: 244.578  Volume: 427.875
  Hydrophobic surface: 577.957  Hydrophilic surface: 131.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00718034
CHEMBRIDGE-ZINC02816545