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PUBCHEM-ZINC00182053

 MMsINC code: MMs02637093
Type: Ionized
Formula: C14H26N3+
SMILES:   [NH+](Cc1ccc(N(C)C)cc1)(CCN(C)C)C
InChI:   InChI=1/C14H25N3/c1-15(2)10-11-17(5)12-13-6-8-14(9-7-13)16(3)4/h6-9H,10-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -1.05724  SlogP: 0.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461703  Sterimol/B1: 2.42227  Sterimol/B2: 2.99758  Sterimol/B3: 4.0206
  Sterimol/B4: 5.73637  Sterimol/L: 16.8107 
 
 Surface and Volume Properties
  Accessible surface: 535.232  Positive charged surface: 479.859  Negative charged surface: 55.3729  Volume: 276.25
  Hydrophobic surface: 500.717  Hydrophilic surface: 34.515
 
 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:


MMs02637092
PUBCHEM-ZINC00182053