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PHARMEK-ZINC00287011

 MMsINC code: MMs02617694
Type: Ionized
Formula: C15H20N3+
SMILES:   [NH2+]1C2CCCc3c4c(n(c23)CC1)c(ccc4N)C
InChI:   InChI=1/C15H19N3/c1-9-5-6-11(16)13-10-3-2-4-12-15(10)18(14(9)13)8-7-17-12/h5-6,12,17H,2-4,7-8,16H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.346 g/mol  logS: -2.05542  SlogP: 1.84819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583611  Sterimol/B1: 2.76319  Sterimol/B2: 2.81659  Sterimol/B3: 2.93742
  Sterimol/B4: 7.63011  Sterimol/L: 11.9006 
 
 Surface and Volume Properties
  Accessible surface: 450.746  Positive charged surface: 349.153  Negative charged surface: 96.4867  Volume: 250.375
  Hydrophobic surface: 355.225  Hydrophilic surface: 95.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02617693
PHARMEK-ZINC00287011