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OAKWOOD-ZINC04243946

 MMsINC code: MMs02549171
Type: Ionized
Formula: C10H20N3+
SMILES:   [NH2+](Cc1nccn1CCCC)CC
InChI:   InChI=1/C10H19N3/c1-3-5-7-13-8-6-12-10(13)9-11-4-2/h6,8,11H,3-5,7,9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.21968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.291 g/mol  logS: -0.80245  SlogP: 1.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689301  Sterimol/B1: 2.12994  Sterimol/B2: 2.19965  Sterimol/B3: 3.76908
  Sterimol/B4: 7.5038  Sterimol/L: 13.4665 
 
 Surface and Volume Properties
  Accessible surface: 451.169  Positive charged surface: 366.649  Negative charged surface: 84.5202  Volume: 210.125
  Hydrophobic surface: 343.376  Hydrophilic surface: 107.793
 
 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:


MMs02549169
OAKWOOD-ZINC04243946