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IFLAB-ZINC00427763

 MMsINC code: MMs01978711
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1nc2cc(C)c(cc2cc1CCNC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C21H22N2O2/c1-13-4-6-16(7-5-13)20(24)22-9-8-17-12-18-10-14(2)15(3)11-19(18)23-21(17)25/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.31999  SlogP: 3.83813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03371  Sterimol/B1: 3.20084  Sterimol/B2: 3.85697  Sterimol/B3: 4.32996
  Sterimol/B4: 5.23422  Sterimol/L: 20.4889 
 
 Surface and Volume Properties
  Accessible surface: 625.137  Positive charged surface: 367.806  Negative charged surface: 252.141  Volume: 336.5
  Hydrophobic surface: 512.254  Hydrophilic surface: 112.883
 
 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.