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APOLLO-ZINC02540617

 MMsINC code: MMs00053081
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(N1CC[NH2+]CC1)C(C)(C)C
InChI:   InChI=1/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.16118  SlogP: -0.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181785  Sterimol/B1: 2.98151  Sterimol/B2: 3.25221  Sterimol/B3: 3.96837
  Sterimol/B4: 4.7714  Sterimol/L: 10.8936 
 
 Surface and Volume Properties
  Accessible surface: 377.854  Positive charged surface: 314.407  Negative charged surface: 63.4476  Volume: 188.875
  Hydrophobic surface: 254.194  Hydrophilic surface: 123.66
 
 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:


MMs00053080
APOLLO-ZINC02540617