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CHEMBRIDGE-ZINC03864508

 MMsINC code: MMs00755028
Type: Neutral
Formula: C25H38N2O2
SMILES:   O(CCC12CC3CC(C1)CC(C2)C3)CC(O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H38N2O2/c28-24(18-26-7-9-27(10-8-26)23-4-2-1-3-5-23)19-29-11-6-25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,20-22,24,28H,6-19H2/t20-,21+,22-,24-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=176.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.591 g/mol  logS: -6.15896  SlogP: 3.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294181  Sterimol/B1: 3.40878  Sterimol/B2: 3.4439  Sterimol/B3: 4.37608
  Sterimol/B4: 5.29925  Sterimol/L: 22.7719 
 
 Surface and Volume Properties
  Accessible surface: 716.842  Positive charged surface: 562.647  Negative charged surface: 154.195  Volume: 415.25
  Hydrophobic surface: 656.895  Hydrophilic surface: 59.947
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00755029
CHEMBRIDGE-ZINC03864508