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PUBCHEM-ZINC03696010

 MMsINC code: MMs03046041
Type: Neutral
Formula: C25H27NO2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccc(OC)cc1CC
InChI:   InChI=1/C25H27NO2/c1-3-19-15-21(27-2)9-11-23(19)25-24-12-10-22(16-20(24)13-14-26-25)28-17-18-7-5-4-6-8-18/h4-12,15-16,25-26H,3,13-14,17H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -5.93495  SlogP: 5.43354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139812  Sterimol/B1: 2.41605  Sterimol/B2: 4.32568  Sterimol/B3: 7.22902
  Sterimol/B4: 7.69509  Sterimol/L: 18.0278 
 
 Surface and Volume Properties
  Accessible surface: 681.429  Positive charged surface: 458.377  Negative charged surface: 223.052  Volume: 384.5
  Hydrophobic surface: 626.507  Hydrophilic surface: 54.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03046042
PUBCHEM-ZINC03696010