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OTAVA-ZINC01935223

 MMsINC code: MMs02569798
Type: Neutral
Formula: C17H18N2O3
SMILES:   OC(=O)c1cc(NCC(=O)Nc2ccc(cc2)CC)ccc1
InChI:   InChI=1/C17H18N2O3/c1-2-12-6-8-14(9-7-12)19-16(20)11-18-15-5-3-4-13(10-15)17(21)22/h3-10,18H,2,11H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.13631  SlogP: 2.99777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157515  Sterimol/B1: 2.34896  Sterimol/B2: 3.74204  Sterimol/B3: 3.99656
  Sterimol/B4: 4.72681  Sterimol/L: 19.8287 
 
 Surface and Volume Properties
  Accessible surface: 574.927  Positive charged surface: 354.111  Negative charged surface: 220.815  Volume: 292.125
  Hydrophobic surface: 391.165  Hydrophilic surface: 183.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02569799
OTAVA-ZINC01935223