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IBS-ZINC06719250

 MMsINC code: MMs01966462
Type: Ionized
Formula: C25H35N2O+
SMILES:   O1CCC(CC1(C)C)(CC[NH+]1CCN(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/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.568 g/mol  logS: -4.46433  SlogP: 3.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982076  Sterimol/B1: 2.40535  Sterimol/B2: 4.20935  Sterimol/B3: 4.36852
  Sterimol/B4: 9.95923  Sterimol/L: 17.837 
 
 Surface and Volume Properties
  Accessible surface: 676.481  Positive charged surface: 489.529  Negative charged surface: 186.952  Volume: 415.75
  Hydrophobic surface: 611.078  Hydrophilic surface: 65.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01966461
IBS-ZINC06719250