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PUBCHEM-ZINC05450604

 MMsINC code: MMs03273128
Type: Neutral
Formula: C25H25NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23,28H,16-19H2/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -5.02803  SlogP: 4.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137539  Sterimol/B1: 3.1173  Sterimol/B2: 4.9509  Sterimol/B3: 5.95715
  Sterimol/B4: 6.73437  Sterimol/L: 15.7522 
 
 Surface and Volume Properties
  Accessible surface: 637.688  Positive charged surface: 378.144  Negative charged surface: 259.544  Volume: 378.625
  Hydrophobic surface: 591.316  Hydrophilic surface: 46.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03273129
PUBCHEM-ZINC05450604