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NCID-ZINC01641594

 MMsINC code: MMs02283593
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8199 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: 0.0966484  Sterimol/B1: 2.15263  Sterimol/B2: 2.6668  Sterimol/B3: 4.1027
  Sterimol/B4: 5.7991  Sterimol/L: 14.9325 
 
 Surface and Volume Properties
  Accessible surface: 463.503  Positive charged surface: 355.958  Negative charged surface: 107.545  Volume: 239.5
  Hydrophobic surface: 389.206  Hydrophilic surface: 74.297
 
 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:


MMs02283592
NCID-ZINC01641594