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PUBCHEM-ZINC00715728

 MMsINC code: MMs02732578
Type: Ionized
Formula: C17H20N3+
SMILES:   [NH+](CCn1cc(c2c1cccc2)-c1ccncc1)(C)C
InChI:   InChI=1/C17H19N3/c1-19(2)11-12-20-13-16(14-7-9-18-10-8-14)15-5-3-4-6-17(15)20/h3-10,13H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -2.61053  SlogP: 2.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880748  Sterimol/B1: 2.75753  Sterimol/B2: 4.17444  Sterimol/B3: 4.45463
  Sterimol/B4: 6.33278  Sterimol/L: 14.6814 
 
 Surface and Volume Properties
  Accessible surface: 534.595  Positive charged surface: 407.114  Negative charged surface: 122.658  Volume: 289.375
  Hydrophobic surface: 449.893  Hydrophilic surface: 84.702
 
 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:


MMs02732577
PUBCHEM-ZINC00715728