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PUBCHEM-ZINC00292019

 MMsINC code: MMs02650888
Type: Ionized
Formula: C15H27N3+2
SMILES:   [NH+]1(CC[NH+](CC1)CC)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C15H25N3/c1-4-17-9-11-18(12-10-17)13-14-5-7-15(8-6-14)16(2)3/h5-8H,4,9-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.402 g/mol  logS: -1.5089  SlogP: -0.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760805  Sterimol/B1: 2.33086  Sterimol/B2: 3.42058  Sterimol/B3: 4.28321
  Sterimol/B4: 6.06139  Sterimol/L: 16.6108 
 
 Surface and Volume Properties
  Accessible surface: 533.856  Positive charged surface: 460.336  Negative charged surface: 73.5196  Volume: 286.25
  Hydrophobic surface: 465.966  Hydrophilic surface: 67.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02650887
PUBCHEM-ZINC00292019