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CHEMDIV-ZINC00245309

 MMsINC code: MMs00845659
Type: Ionized
Formula: C15H19N2O+
SMILES:   O(C)c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1
InChI:   InChI=1/C15H18N2O/c1-18-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -2.22445  SlogP: 1.96617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396165  Sterimol/B1: 2.84387  Sterimol/B2: 2.91782  Sterimol/B3: 4.66097
  Sterimol/B4: 5.06521  Sterimol/L: 13.8303 
 
 Surface and Volume Properties
  Accessible surface: 463.839  Positive charged surface: 376.026  Negative charged surface: 81.5818  Volume: 247.375
  Hydrophobic surface: 408.955  Hydrophilic surface: 54.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00845658
CHEMDIV-ZINC00245309