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COMGENEX-ZINC00327654

 MMsINC code: MMs01123555
Type: Neutral
Formula: C18H20N2O3
SMILES:   o1cc(cc1)C(=O)N1CCCCC1C(=O)NCc1ccccc1
InChI:   InChI=1/C18H20N2O3/c21-17(19-12-14-6-2-1-3-7-14)16-8-4-5-10-20(16)18(22)15-9-11-23-13-15/h1-3,6-7,9,11,13,16H,4-5,8,10,12H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.71829  SlogP: 2.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609705  Sterimol/B1: 2.68183  Sterimol/B2: 4.54464  Sterimol/B3: 5.62722
  Sterimol/B4: 6.01184  Sterimol/L: 15.4529 
 
 Surface and Volume Properties
  Accessible surface: 563.715  Positive charged surface: 338.961  Negative charged surface: 224.754  Volume: 303.5
  Hydrophobic surface: 496.809  Hydrophilic surface: 66.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.