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IBS-ZINC04137066

 MMsINC code: MMs01881355
Type: Neutral
Formula: C18H18N2O2
SMILES:   OC(=O)CCCc1c2cc(ccc2[nH]c1-c1ncccc1)C
InChI:   InChI=1/C18H18N2O2/c1-12-8-9-15-14(11-12)13(5-4-7-17(21)22)18(20-15)16-6-2-3-10-19-16/h2-3,6,8-11,20H,4-5,7H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.3691  SlogP: 3.94559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791582  Sterimol/B1: 3.00788  Sterimol/B2: 4.08098  Sterimol/B3: 6.02237
  Sterimol/B4: 6.14343  Sterimol/L: 14.6202 
 
 Surface and Volume Properties
  Accessible surface: 551.387  Positive charged surface: 340.793  Negative charged surface: 206.095  Volume: 291.75
  Hydrophobic surface: 422.419  Hydrophilic surface: 128.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01881356
IBS-ZINC04137066