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NCID-ZINC01641427

 MMsINC code: MMs02283413
Type: Ionized
Formula: C8H19N2O+
SMILES:   OC1CCCCC1[NH2+]CCN
InChI:   InChI=1/C8H18N2O/c9-5-6-10-7-3-1-2-4-8(7)11/h7-8,10-11H,1-6,9H2/p+1/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: 0.22217  SlogP: -1.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091936  Sterimol/B1: 2.38388  Sterimol/B2: 2.97965  Sterimol/B3: 3.1183
  Sterimol/B4: 5.18762  Sterimol/L: 12.4195 
 
 Surface and Volume Properties
  Accessible surface: 379.566  Positive charged surface: 330.159  Negative charged surface: 49.407  Volume: 175.875
  Hydrophobic surface: 256.813  Hydrophilic surface: 122.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02283412
NCID-ZINC01641427