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PUBCHEM-ZINC03600570

 MMsINC code: MMs03018756
Type: Ionized
Formula: C25H37N2O+
SMILES:   OC(C(Cc1ccccc1)CN1CC[NH+](CC1)C)(CCCC)c1ccccc1
InChI:   InChI=1/C25H36N2O/c1-3-4-15-25(28,23-13-9-6-10-14-23)24(20-22-11-7-5-8-12-22)21-27-18-16-26(2)17-19-27/h5-14,24,28H,3-4,15-21H2,1-2H3/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.584 g/mol  logS: -4.54125  SlogP: 3.06507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409595  Sterimol/B1: 2.553  Sterimol/B2: 3.98907  Sterimol/B3: 8.39851
  Sterimol/B4: 10.4075  Sterimol/L: 15.0933 
 
 Surface and Volume Properties
  Accessible surface: 696.933  Positive charged surface: 527.02  Negative charged surface: 169.913  Volume: 426.375
  Hydrophobic surface: 610.532  Hydrophilic surface: 86.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03018755
PUBCHEM-ZINC03600570