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PUBCHEM-ZINC02003480

 MMsINC code: MMs02844917
Type: Ionized
Formula: C13H21N3+2
SMILES:   [NH2+](CC([NH3+])Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C13H19N3/c1-2-15-9-11(14)7-10-8-16-13-6-4-3-5-12(10)13/h3-6,8,11,15-16H,2,7,9,14H2,1H3/p+2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -1.44654  SlogP: -0.09583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625926  Sterimol/B1: 2.49098  Sterimol/B2: 4.03887  Sterimol/B3: 4.26371
  Sterimol/B4: 4.73323  Sterimol/L: 15.8614 
 
 Surface and Volume Properties
  Accessible surface: 480.455  Positive charged surface: 358.223  Negative charged surface: 119.373  Volume: 243
  Hydrophobic surface: 336.425  Hydrophilic surface: 144.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02844916
PUBCHEM-ZINC02003480