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ENAMINE-ZINC03454320

 MMsINC code: MMs01452996
Type: Tautomer
Formula: C14H23N
SMILES:   NCCc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C14H23N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6-7,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -4.07869  SlogP: 3.10211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105098  Sterimol/B1: 2.25551  Sterimol/B2: 3.04205  Sterimol/B3: 4.17208
  Sterimol/B4: 7.23942  Sterimol/L: 13.1106 
 
 Surface and Volume Properties
  Accessible surface: 456.423  Positive charged surface: 318.399  Negative charged surface: 138.024  Volume: 241.75
  Hydrophobic surface: 337.493  Hydrophilic surface: 118.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01452995
ENAMINE-ZINC03454320