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PUBCHEM-ZINC01852249

 MMsINC code: MMs02826281
Type: Ionized
Formula: C14H20N3+
SMILES:   [NH2+](Cc1[nH]c2c(n1)cccc2)C1CCCCC1
InChI:   InChI=1/C14H19N3/c1-2-6-11(7-3-1)15-10-14-16-12-8-4-5-9-13(12)17-14/h4-5,8-9,11,15H,1-3,6-7,10H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.82365  SlogP: 2.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292089  Sterimol/B1: 2.92793  Sterimol/B2: 3.10416  Sterimol/B3: 3.75074
  Sterimol/B4: 4.16841  Sterimol/L: 16.173 
 
 Surface and Volume Properties
  Accessible surface: 485.463  Positive charged surface: 358.078  Negative charged surface: 127.385  Volume: 244.75
  Hydrophobic surface: 423.078  Hydrophilic surface: 62.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02826280
PUBCHEM-ZINC01852249