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APOLLO-ZINC01635538

 MMsINC code: MMs00049648
Type: Ionized
Formula: C8H19N2+
SMILES:   [NH+]1(CCNCC1)CCCC
InChI:   InChI=1/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.254 g/mol  logS: -0.42402  SlogP: -0.7254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882125  Sterimol/B1: 2.79827  Sterimol/B2: 3.32547  Sterimol/B3: 3.52967
  Sterimol/B4: 4.0788  Sterimol/L: 12.2905 
 
 Surface and Volume Properties
  Accessible surface: 378.803  Positive charged surface: 336.467  Negative charged surface: 42.3364  Volume: 172.375
  Hydrophobic surface: 300.908  Hydrophilic surface: 77.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00049646
APOLLO-ZINC01635538