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OAKWOOD-ZINC04243963

 MMsINC code: MMs02549201
Type: Ionized
Formula: C8H16N3+
SMILES:   [NH2+](Cc1nccn1CCC)C
InChI:   InChI=1/C8H15N3/c1-3-5-11-6-4-10-8(11)7-9-2/h4,6,9H,3,5,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.90148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.237 g/mol  logS: 0.03998  SlogP: 0.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792973  Sterimol/B1: 2.26942  Sterimol/B2: 2.51542  Sterimol/B3: 2.94599
  Sterimol/B4: 7.17323  Sterimol/L: 11.7724 
 
 Surface and Volume Properties
  Accessible surface: 389.974  Positive charged surface: 334.094  Negative charged surface: 55.8804  Volume: 175.125
  Hydrophobic surface: 279.849  Hydrophilic surface: 110.125
 
 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:


MMs02549199
OAKWOOD-ZINC04243963