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PUBCHEM-ZINC00239055

 MMsINC code: MMs02644051
Type: Ionized
Formula: C15H23N3+2
SMILES:   [NH+]1(CCC[NH+](CC1)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H21N3/c1-17-7-4-8-18(10-9-17)12-13-11-16-15-6-3-2-5-14(13)15/h2-3,5-6,11,16H,4,7-10,12H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -1.74595  SlogP: -0.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231373  Sterimol/B1: 2.32204  Sterimol/B2: 2.41588  Sterimol/B3: 5.61169
  Sterimol/B4: 6.13445  Sterimol/L: 12.7071 
 
 Surface and Volume Properties
  Accessible surface: 489.658  Positive charged surface: 383.876  Negative charged surface: 102.45  Volume: 268.375
  Hydrophobic surface: 393.037  Hydrophilic surface: 96.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02644050
PUBCHEM-ZINC00239055