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PUBCHEM-ZINC05807997

 MMsINC code: MMs03394083
Type: Ionized
Formula: C15H26N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)C(CC)CC
InChI:   InChI=1/C15H25N3/c1-3-15(4-2)18-11-9-17(10-12-18)13-14-7-5-6-8-16-14/h5-8,15H,3-4,9-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -1.23141  SlogP: 1.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135143  Sterimol/B1: 2.16183  Sterimol/B2: 3.2745  Sterimol/B3: 4.71338
  Sterimol/B4: 6.92134  Sterimol/L: 14.6848 
 
 Surface and Volume Properties
  Accessible surface: 527.605  Positive charged surface: 414.292  Negative charged surface: 113.313  Volume: 282.5
  Hydrophobic surface: 458.318  Hydrophilic surface: 69.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03394082
PUBCHEM-ZINC05807997