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NCID-ZINC01621771

 MMsINC code: MMs02269624
Type: Ionized
Formula: C14H22NO+
SMILES:   Oc1c(cc(cc1C)C)C[NH+]1CCCCC1
InChI:   InChI=1/C14H21NO/c1-11-8-12(2)14(16)13(9-11)10-15-6-4-3-5-7-15/h8-9,16H,3-7,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.25853  SlogP: 1.84424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12148  Sterimol/B1: 2.42942  Sterimol/B2: 3.72352  Sterimol/B3: 4.14383
  Sterimol/B4: 6.64333  Sterimol/L: 13.2648 
 
 Surface and Volume Properties
  Accessible surface: 464.663  Positive charged surface: 359.053  Negative charged surface: 105.61  Volume: 244.25
  Hydrophobic surface: 428.22  Hydrophilic surface: 36.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02269623
NCID-ZINC01621771