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PUBCHEM-ZINC02037394

 MMsINC code: MMs02861905
Type: Ionized
Formula: C14H21N2O+
SMILES:   OC(C[NH+](C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C14H20N2O/c1-4-16-9-12(14(17)10-15(2)3)11-7-5-6-8-13(11)16/h5-9,14,17H,4,10H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.54052  SlogP: 1.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811046  Sterimol/B1: 2.21555  Sterimol/B2: 2.90062  Sterimol/B3: 4.02054
  Sterimol/B4: 8.01702  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 487.585  Positive charged surface: 373.683  Negative charged surface: 109.097  Volume: 254.5
  Hydrophobic surface: 373.103  Hydrophilic surface: 114.482
 
 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:


MMs02861904
PUBCHEM-ZINC02037394