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MAYBRIDGE-ZINC00117873

 MMsINC code: MMs02134628
Type: Neutral
Formula: C22H24N2O2
SMILES:   o1cncc1-c1cc(NC(=O)C(C)c2ccc(cc2)CC(C)C)ccc1
InChI:   InChI=1/C22H24N2O2/c1-15(2)11-17-7-9-18(10-8-17)16(3)22(25)24-20-6-4-5-19(12-20)21-13-23-14-26-21/h4-10,12-16H,11H2,1-3H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -6.8474  SlogP: 5.28227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708039  Sterimol/B1: 3.18236  Sterimol/B2: 4.05621  Sterimol/B3: 4.2074
  Sterimol/B4: 7.68968  Sterimol/L: 16.5202 
 
 Surface and Volume Properties
  Accessible surface: 644.8  Positive charged surface: 435.381  Negative charged surface: 209.419  Volume: 358.25
  Hydrophobic surface: 486.557  Hydrophilic surface: 158.243
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.