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PUBCHEM-ZINC05456927

 MMsINC code: MMs03275086
Type: Neutral
Formula: C20H29NO
SMILES:   O=C(N)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C20H29NO/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H2,21,22)/b9-6-,12-11+,15-8+,16-14-

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Potential Energy
Epot(MMFF94)=97.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -7.88015  SlogP: 5.0033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147289  Sterimol/B1: 2.61638  Sterimol/B2: 2.86201  Sterimol/B3: 5.95597
  Sterimol/B4: 6.3233  Sterimol/L: 15.3587 
 
 Surface and Volume Properties
  Accessible surface: 589.442  Positive charged surface: 409.799  Negative charged surface: 179.643  Volume: 332.5
  Hydrophobic surface: 453.117  Hydrophilic surface: 136.325
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.