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NCID-ZINC01718128

 MMsINC code: MMs02343493
Type: Ionized
Formula: C13H20NO+
SMILES:   O1CCc2c(cccc2)C1C[NH2+]C(C)C
InChI:   InChI=1/C13H19NO/c1-10(2)14-9-13-12-6-4-3-5-11(12)7-8-15-13/h3-6,10,13-14H,7-9H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.08192  SlogP: 1.36767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112911  Sterimol/B1: 2.0148  Sterimol/B2: 4.476  Sterimol/B3: 4.99265
  Sterimol/B4: 5.05905  Sterimol/L: 13.6829 
 
 Surface and Volume Properties
  Accessible surface: 454.559  Positive charged surface: 335.434  Negative charged surface: 119.126  Volume: 230.125
  Hydrophobic surface: 397.158  Hydrophilic surface: 57.401
 
 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:


MMs02343492
NCID-ZINC01718128