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NCID-ZINC01564633

 MMsINC code: MMs02226276
Type: Ionized
Formula: C14H23N2O+
SMILES:   OC(CNc1ccc(cc1)C)C[NH+]1CCCC1
InChI:   InChI=1/C14H22N2O/c1-12-4-6-13(7-5-12)15-10-14(17)11-16-8-2-3-9-16/h4-7,14-15,17H,2-3,8-11H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.8786  SlogP: 0.44652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291388  Sterimol/B1: 3.00271  Sterimol/B2: 3.2848  Sterimol/B3: 3.31445
  Sterimol/B4: 4.29232  Sterimol/L: 17.0545 
 
 Surface and Volume Properties
  Accessible surface: 509.332  Positive charged surface: 387.811  Negative charged surface: 121.52  Volume: 258.25
  Hydrophobic surface: 439.306  Hydrophilic surface: 70.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02226275
NCID-ZINC01564633