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OTAVA-ZINC01935220

 MMsINC code: MMs02569795
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C)c1cc(NCC(=O)Nc2ccc(cc2)CC)ccc1OC
InChI:   InChI=1/C18H22N2O3/c1-4-13-5-7-14(8-6-13)20-18(21)12-19-15-9-10-16(22-2)17(11-15)23-3/h5-11,19H,4,12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.26767  SlogP: 3.31677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172766  Sterimol/B1: 2.38817  Sterimol/B2: 3.92436  Sterimol/B3: 4.17489
  Sterimol/B4: 5.34177  Sterimol/L: 20.4199 
 
 Surface and Volume Properties
  Accessible surface: 613.041  Positive charged surface: 448.635  Negative charged surface: 164.406  Volume: 316
  Hydrophobic surface: 507.305  Hydrophilic surface: 105.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.