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CHEMBRIDGE-ZINC04978691

 MMsINC code: MMs00817377
Type: Ionized
Formula: C14H22NO+
SMILES:   OC1CC[NH+](CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H21NO/c1-2-12-3-5-13(6-4-12)11-15-9-7-14(16)8-10-15/h3-6,14,16H,2,7-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.57092  SlogP: 1.05497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954231  Sterimol/B1: 3.41544  Sterimol/B2: 3.73418  Sterimol/B3: 4.12413
  Sterimol/B4: 4.1394  Sterimol/L: 15.3064 
 
 Surface and Volume Properties
  Accessible surface: 471.065  Positive charged surface: 357.239  Negative charged surface: 113.825  Volume: 246.5
  Hydrophobic surface: 381.683  Hydrophilic surface: 89.382
 
 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:


MMs00817376
CHEMBRIDGE-ZINC04978691