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PUBCHEM-ZINC05651369

 MMsINC code: MMs03337604
Type: Neutral
Formula: C25H33NO3
SMILES:   O1CCN(CC1)C(CC(C(OC(=O)C)CC)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H33NO3/c1-4-24(29-21(3)27)25(22-11-7-5-8-12-22,23-13-9-6-10-14-23)19-20(2)26-15-17-28-18-16-26/h5-14,20,24H,4,15-19H2,1-3H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -4.59979  SlogP: 4.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401871  Sterimol/B1: 4.30446  Sterimol/B2: 5.65955  Sterimol/B3: 5.68845
  Sterimol/B4: 7.56887  Sterimol/L: 13.4176 
 
 Surface and Volume Properties
  Accessible surface: 601.263  Positive charged surface: 411.04  Negative charged surface: 190.223  Volume: 404.5
  Hydrophobic surface: 526.592  Hydrophilic surface: 74.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03337605
PUBCHEM-ZINC05651369