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PUBCHEM-ZINC02016808

 MMsINC code: MMs02852708
Type: Ionized
Formula: C14H19N2O+
SMILES:   O(C)c1cc2c([nH]cc2C2[NH+](CCC2)C)cc1
InChI:   InChI=1/C14H18N2O/c1-16-7-3-4-14(16)12-9-15-13-6-5-10(17-2)8-11(12)13/h5-6,8-9,14-15H,3-4,7H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.1246  SlogP: 1.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115459  Sterimol/B1: 2.27749  Sterimol/B2: 3.06895  Sterimol/B3: 5.87719
  Sterimol/B4: 6.18569  Sterimol/L: 13.1672 
 
 Surface and Volume Properties
  Accessible surface: 470.059  Positive charged surface: 370.583  Negative charged surface: 95.6871  Volume: 244.625
  Hydrophobic surface: 385.602  Hydrophilic surface: 84.457
 
 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:


MMs02852707
PUBCHEM-ZINC02016808