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CHEMBRIDGE-ZINC02817827

 MMsINC code: MMs00718241
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C18H24N2O2/c1-14(16-10-6-3-7-11-16)20-18(22)17(21)19-13-12-15-8-4-2-5-9-15/h3,6-8,10-11,14H,2,4-5,9,12-13H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.99814  SlogP: 2.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423698  Sterimol/B1: 2.22949  Sterimol/B2: 2.83899  Sterimol/B3: 4.30548
  Sterimol/B4: 6.29815  Sterimol/L: 18.9533 
 
 Surface and Volume Properties
  Accessible surface: 604.538  Positive charged surface: 400.921  Negative charged surface: 203.617  Volume: 311.75
  Hydrophobic surface: 479.148  Hydrophilic surface: 125.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.