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IBS-ZINC05425955

 MMsINC code: MMs01946281
Type: Neutral
Formula: C25H29NO2
SMILES:   O1CCCOc2c1cc1CCn3cc(cc3-c1c2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C25H29NO2/c1-4-27-23-9-19-2-3-26-15-20(10-22(26)21(19)11-24(23)28-5-1)25-12-16-6-17(13-25)8-18(7-16)14-25/h9-11,15-18H,1-8,12-14H2/t16-,17+,18-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -7.24386  SlogP: 5.60667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527258  Sterimol/B1: 3.61948  Sterimol/B2: 4.16577  Sterimol/B3: 4.93193
  Sterimol/B4: 5.62135  Sterimol/L: 17.7436 
 
 Surface and Volume Properties
  Accessible surface: 617.263  Positive charged surface: 487.126  Negative charged surface: 130.137  Volume: 373.625
  Hydrophobic surface: 580.507  Hydrophilic surface: 36.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.