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PUBCHEM-ZINC00280493

 MMsINC code: MMs02650000
Type: Ionized
Formula: C15H25N2+
SMILES:   [NH+]1(CCN(CC1)C)C(CCc1ccccc1)C
InChI:   InChI=1/C15H24N2/c1-14(17-12-10-16(2)11-13-17)8-9-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.379 g/mol  logS: -1.86912  SlogP: 0.83797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100656  Sterimol/B1: 2.2828  Sterimol/B2: 2.4764  Sterimol/B3: 4.53788
  Sterimol/B4: 6.90521  Sterimol/L: 15.4121 
 
 Surface and Volume Properties
  Accessible surface: 503.266  Positive charged surface: 386.947  Negative charged surface: 116.319  Volume: 270.625
  Hydrophobic surface: 473.793  Hydrophilic surface: 29.473
 
 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:


MMs02649999
PUBCHEM-ZINC00280493