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CHEMBRIDGE-ZINC04333498

 MMsINC code: MMs00768432
Type: Tautomer
Formula: C18H28N2
SMILES:   N(C)(C)c1ccc(cc1)\C=C\CN1CCCCC1CC
InChI:   InChI=1/C18H28N2/c1-4-17-9-5-6-14-20(17)15-7-8-16-10-12-18(13-11-16)19(2)3/h7-8,10-13,17H,4-6,9,14-15H2,1-3H3/b8-7+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.97269  SlogP: 4.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859167  Sterimol/B1: 2.53538  Sterimol/B2: 3.39348  Sterimol/B3: 4.56231
  Sterimol/B4: 6.88659  Sterimol/L: 16.7011 
 
 Surface and Volume Properties
  Accessible surface: 564.719  Positive charged surface: 439.679  Negative charged surface: 125.04  Volume: 309.625
  Hydrophobic surface: 534.346  Hydrophilic surface: 30.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00768431
CHEMBRIDGE-ZINC04333498