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ASINEX-ZINC00211736

 MMsINC code: MMs00093313
Type: Ionized
Formula: C15H24NO+
SMILES:   O1CCC([NH2+]C(C)c2ccccc2)CC1(C)C
InChI:   InChI=1/C15H23NO/c1-12(13-7-5-4-6-8-13)16-14-9-10-17-15(2,3)11-14/h4-8,12,14,16H,9-11H2,1-3H3/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.77764  SlogP: 2.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149239  Sterimol/B1: 2.1098  Sterimol/B2: 3.44956  Sterimol/B3: 4.81644
  Sterimol/B4: 6.33743  Sterimol/L: 14.5002 
 
 Surface and Volume Properties
  Accessible surface: 490.893  Positive charged surface: 349.324  Negative charged surface: 141.569  Volume: 262.125
  Hydrophobic surface: 421.067  Hydrophilic surface: 69.826
 
 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:


MMs00093312
ASINEX-ZINC00211736