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PUBCHEM-ZINC04996403

 MMsINC code: MMs03188251
Type: Ionized
Formula: C11H25N2+
SMILES:   [NH2+](CCN(C)C)C1CCC(CC1)C
InChI:   InChI=1/C11H24N2/c1-10-4-6-11(7-5-10)12-8-9-13(2)3/h10-12H,4-9H2,1-3H3/p+1/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.335 g/mol  logS: -1.21734  SlogP: 0.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977967  Sterimol/B1: 2.36167  Sterimol/B2: 2.60918  Sterimol/B3: 4.35628
  Sterimol/B4: 4.60286  Sterimol/L: 14.007 
 
 Surface and Volume Properties
  Accessible surface: 448.321  Positive charged surface: 404.19  Negative charged surface: 44.1309  Volume: 225.125
  Hydrophobic surface: 403.326  Hydrophilic surface: 44.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03188250
PUBCHEM-ZINC04996403