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NCID-ZINC01706334

 MMsINC code: MMs02334740
Type: Ionized
Formula: C14H24NO2+
SMILES:   Oc1ccc(cc1C[NH2+]CCO)C(CC)(C)C
InChI:   InChI=1/C14H23NO2/c1-4-14(2,3)12-5-6-13(17)11(9-12)10-15-7-8-16/h5-6,9,15-17H,4,7-8,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -3.0713  SlogP: 1.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568332  Sterimol/B1: 3.32102  Sterimol/B2: 3.87917  Sterimol/B3: 3.96364
  Sterimol/B4: 4.60988  Sterimol/L: 15.8316 
 
 Surface and Volume Properties
  Accessible surface: 497.514  Positive charged surface: 391.808  Negative charged surface: 105.706  Volume: 263.875
  Hydrophobic surface: 351.239  Hydrophilic surface: 146.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02334739
NCID-ZINC01706334