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PUBCHEM-ZINC06614872

 MMsINC code: MMs03820051
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]1CC(CC1c1ccncc1C)C
InChI:   InChI=1/C11H16N2/c1-8-5-11(13-6-8)10-3-4-12-7-9(10)2/h3-4,7-8,11,13H,5-6H2,1-2H3/p+1/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.75747  SlogP: 1.12982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12345  Sterimol/B1: 2.10093  Sterimol/B2: 2.85446  Sterimol/B3: 3.88827
  Sterimol/B4: 6.70506  Sterimol/L: 11.9154 
 
 Surface and Volume Properties
  Accessible surface: 390.064  Positive charged surface: 311.594  Negative charged surface: 78.4702  Volume: 198.5
  Hydrophobic surface: 315.446  Hydrophilic surface: 74.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03820050
PUBCHEM-ZINC06614872