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CHEMBLOCK-ZINC02192715

 MMsINC code: MMs00530404
Type: Tautomer
Formula: C16H24N2
SMILES:   [nH]1c2c(cccc2)c(CCNCC(C)(C)C)c1C
InChI:   InChI=1/C16H24N2/c1-12-13(9-10-17-11-16(2,3)4)14-7-5-6-8-15(14)18-12/h5-8,17-18H,9-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -2.72266  SlogP: 3.65449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06305  Sterimol/B1: 2.10668  Sterimol/B2: 3.0339  Sterimol/B3: 3.60062
  Sterimol/B4: 8.27376  Sterimol/L: 15.2091 
 
 Surface and Volume Properties
  Accessible surface: 528.736  Positive charged surface: 359.252  Negative charged surface: 164.489  Volume: 277.875
  Hydrophobic surface: 442.346  Hydrophilic surface: 86.39
 
 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:


MMs00530403
CHEMBLOCK-ZINC02192715