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ASINEX-ZINC00221436

 MMsINC code: MMs00093856
Type: Ionized
Formula: C15H24NO+
SMILES:   O1CCCC1C[NH2+]C(CCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13(16-12-15-8-5-11-17-15)9-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/p+1/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.38646  SlogP: 1.75007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948806  Sterimol/B1: 2.09204  Sterimol/B2: 3.68724  Sterimol/B3: 3.70658
  Sterimol/B4: 7.80029  Sterimol/L: 14.9516 
 
 Surface and Volume Properties
  Accessible surface: 514.715  Positive charged surface: 380.475  Negative charged surface: 134.241  Volume: 264.125
  Hydrophobic surface: 475.431  Hydrophilic surface: 39.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00093855
ASINEX-ZINC00221436