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PUBCHEM-ZINC04238171

 MMsINC code: MMs03105865
Type: Ionized
Formula: C13H20N3+
SMILES:   [NH2+]1CC2(CCC1)CCN(C2)c1ncccc1
InChI:   InChI=1/C13H19N3/c1-2-8-15-12(4-1)16-9-6-13(11-16)5-3-7-14-10-13/h1-2,4,8,14H,3,5-7,9-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -0.96184  SlogP: 0.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129752  Sterimol/B1: 3.31492  Sterimol/B2: 3.98443  Sterimol/B3: 4.18595
  Sterimol/B4: 4.51213  Sterimol/L: 12.9967 
 
 Surface and Volume Properties
  Accessible surface: 443.992  Positive charged surface: 366.802  Negative charged surface: 77.1902  Volume: 232.75
  Hydrophobic surface: 375.694  Hydrophilic surface: 68.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03105864
PUBCHEM-ZINC04238171