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CHEMBLOCK-ZINC04127206

 MMsINC code: MMs00543136
Type: Tautomer
Formula: C15H22N2
SMILES:   [nH]1c2c(cc(cc2)C(C)(C)C)c(CCN)c1C
InChI:   InChI=1/C15H22N2/c1-10-12(7-8-16)13-9-11(15(2,3)4)5-6-14(13)17-10/h5-6,9,17H,7-8,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.355 g/mol  logS: -3.73414  SlogP: 3.27499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837587  Sterimol/B1: 3.42004  Sterimol/B2: 3.42928  Sterimol/B3: 3.7129
  Sterimol/B4: 6.72758  Sterimol/L: 12.7844 
 
 Surface and Volume Properties
  Accessible surface: 483.361  Positive charged surface: 337.314  Negative charged surface: 141.052  Volume: 257.375
  Hydrophobic surface: 337.034  Hydrophilic surface: 146.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00543135
CHEMBLOCK-ZINC04127206