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PUBCHEM-ZINC02017297

 MMsINC code: MMs02853112
Type: Ionized
Formula: C16H25N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC(C[NH2+]C(C)C)C)cc1
InChI:   InChI=1/C16H24N2O/c1-11(2)17-9-12(3)7-13-10-18-16-6-5-14(19-4)8-15(13)16/h5-6,8,10-12,17-18H,7,9H2,1-4H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.5607  SlogP: 2.32687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477297  Sterimol/B1: 2.47366  Sterimol/B2: 3.99471  Sterimol/B3: 4.35986
  Sterimol/B4: 5.47062  Sterimol/L: 16.6127 
 
 Surface and Volume Properties
  Accessible surface: 551.962  Positive charged surface: 410.941  Negative charged surface: 138.312  Volume: 291.125
  Hydrophobic surface: 423.707  Hydrophilic surface: 128.255
 
 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:


MMs02853111
PUBCHEM-ZINC02017297