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NCID-ZINC01641593

 MMsINC code: MMs02283591
Type: Ionized
Formula: C14H20NO+
SMILES:   O(C)c1ccc(cc1)C1CC(=CCC1[NH3+])C
InChI:   InChI=1/C14H19NO/c1-10-3-8-14(15)13(9-10)11-4-6-12(16-2)7-5-11/h3-7,13-14H,8-9,15H2,1-2H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.76072  SlogP: 2.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112001  Sterimol/B1: 2.19012  Sterimol/B2: 3.17749  Sterimol/B3: 4.00871
  Sterimol/B4: 6.92389  Sterimol/L: 14.4864 
 
 Surface and Volume Properties
  Accessible surface: 465.618  Positive charged surface: 359.25  Negative charged surface: 106.368  Volume: 238.875
  Hydrophobic surface: 383.386  Hydrophilic surface: 82.232
 
 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:


MMs02283590
NCID-ZINC01641593