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ACROSORGANICS-ZINC00155113

 MMsINC code: MMs00005042
Type: Ionized
Formula: C10H21N2O+
SMILES:   O=C(N(CC)CC)C1CCC[NH2+]C1
InChI:   InChI=1/C10H20N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h9,11H,3-8H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: -0.36295  SlogP: -0.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110976  Sterimol/B1: 2.33896  Sterimol/B2: 3.00401  Sterimol/B3: 3.4201
  Sterimol/B4: 6.35515  Sterimol/L: 12.1208 
 
 Surface and Volume Properties
  Accessible surface: 416.046  Positive charged surface: 343.014  Negative charged surface: 73.0323  Volume: 205.875
  Hydrophobic surface: 300.352  Hydrophilic surface: 115.694
 
 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:


MMs00005041
ACROSORGANICS-ZINC00155113