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ASINEX-ZINC01926697

 MMsINC code: MMs00260088
Type: Ionized
Formula: C14H23N2O+
SMILES:   OCCC1[NH+](CCNC1)Cc1cc(ccc1)C
InChI:   InChI=1/C14H22N2O/c1-12-3-2-4-13(9-12)11-16-7-6-15-10-14(16)5-8-17/h2-4,9,14-15,17H,5-8,10-11H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.62087  SlogP: 0.00052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118258  Sterimol/B1: 2.22599  Sterimol/B2: 4.72864  Sterimol/B3: 4.82826
  Sterimol/B4: 5.01269  Sterimol/L: 13.8083 
 
 Surface and Volume Properties
  Accessible surface: 483.124  Positive charged surface: 368.275  Negative charged surface: 114.848  Volume: 258
  Hydrophobic surface: 392.301  Hydrophilic surface: 90.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00260087
ASINEX-ZINC01926697