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PUBCHEM-ZINC05422059

 MMsINC code: MMs03264583
Type: Ionized
Formula: C15H21N2O+
SMILES:   OC(CCC)C[NH2+]Cc1cc2c(nccc2)cc1
InChI:   InChI=1/C15H20N2O/c1-2-4-14(18)11-16-10-12-6-7-15-13(9-12)5-3-8-17-15/h3,5-9,14,16,18H,2,4,10-11H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.53119  SlogP: 1.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465009  Sterimol/B1: 3.06912  Sterimol/B2: 3.52084  Sterimol/B3: 3.55613
  Sterimol/B4: 5.39052  Sterimol/L: 17.2484 
 
 Surface and Volume Properties
  Accessible surface: 518.093  Positive charged surface: 381.218  Negative charged surface: 132.293  Volume: 264.75
  Hydrophobic surface: 415.788  Hydrophilic surface: 102.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03264582
PUBCHEM-ZINC05422059