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PUBCHEM-ZINC02048271

 MMsINC code: MMs02865726
Type: Ionized
Formula: C14H18NO+
SMILES:   OCC[NH2+]C(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H17NO/c1-11(15-8-9-16)13-7-6-12-4-2-3-5-14(12)10-13/h2-7,10-11,15-16H,8-9H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.304 g/mol  logS: -3.10354  SlogP: 1.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112897  Sterimol/B1: 2.29861  Sterimol/B2: 4.04545  Sterimol/B3: 4.30145
  Sterimol/B4: 6.00522  Sterimol/L: 14.4989 
 
 Surface and Volume Properties
  Accessible surface: 463.859  Positive charged surface: 310.576  Negative charged surface: 142.902  Volume: 234
  Hydrophobic surface: 381.932  Hydrophilic surface: 81.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02865725
PUBCHEM-ZINC02048271