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COMGENEX-ZINC04573798

 MMsINC code: MMs01148432
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1c2cc(n(c2cc1)C\C=C/C)C(=O)NCC(C)C
InChI:   InChI=1/C15H20N2O2/c1-4-5-7-17-12-6-8-19-14(12)9-13(17)15(18)16-10-11(2)3/h4-6,8-9,11H,7,10H2,1-3H3,(H,16,18)/b5-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.99267  SlogP: 3.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539248  Sterimol/B1: 2.50014  Sterimol/B2: 2.97371  Sterimol/B3: 3.40186
  Sterimol/B4: 8.91376  Sterimol/L: 14.2793 
 
 Surface and Volume Properties
  Accessible surface: 521.005  Positive charged surface: 332.778  Negative charged surface: 188.226  Volume: 269.5
  Hydrophobic surface: 406.195  Hydrophilic surface: 114.81
 
 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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Ions/Tautomers related molecules: no related molecules available.