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PUBCHEM-ZINC03203426

 MMsINC code: MMs03007631
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(N1CCCC1)C([NH3+])C(C)C
InChI:   InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.60722  SlogP: -0.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166061  Sterimol/B1: 3.10644  Sterimol/B2: 3.33933  Sterimol/B3: 3.80642
  Sterimol/B4: 4.59776  Sterimol/L: 11.5531 
 
 Surface and Volume Properties
  Accessible surface: 387  Positive charged surface: 311.992  Negative charged surface: 75.0077  Volume: 190
  Hydrophobic surface: 272.284  Hydrophilic surface: 114.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03007630
PUBCHEM-ZINC03203426