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IBS-ZINC06719250

 MMsINC code: MMs01966461
Type: Neutral
Formula: C25H34N2O
SMILES:   O1CCC(CC1(C)C)(CCN1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H34N2O/c1-24(2)21-25(14-20-28-24,22-9-5-3-6-10-22)13-15-26-16-18-27(19-17-26)23-11-7-4-8-12-23/h3-12H,13-21H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.56 g/mol  logS: -4.48872  SlogP: 4.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122447  Sterimol/B1: 3.39208  Sterimol/B2: 4.33276  Sterimol/B3: 4.66043
  Sterimol/B4: 8.94568  Sterimol/L: 16.4025 
 
 Surface and Volume Properties
  Accessible surface: 655.75  Positive charged surface: 458.159  Negative charged surface: 197.591  Volume: 398.5
  Hydrophobic surface: 607.434  Hydrophilic surface: 48.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01966462
IBS-ZINC06719250