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IFLAB-ZINC03911806

 MMsINC code: MMs02006850
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1ccccc1C)c(ccc2C)C
InChI:   InChI=1/C21H22N2O2/c1-13-6-4-5-7-17(13)21(25)22-11-10-16-12-18-14(2)8-9-15(3)19(18)23-20(16)24/h4-9,12H,10-11H2,1-3H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.00654  SlogP: 3.83813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620934  Sterimol/B1: 2.33353  Sterimol/B2: 3.32685  Sterimol/B3: 5.77158
  Sterimol/B4: 6.36883  Sterimol/L: 18.5336 
 
 Surface and Volume Properties
  Accessible surface: 615.408  Positive charged surface: 376.983  Negative charged surface: 233.263  Volume: 336
  Hydrophobic surface: 520.545  Hydrophilic surface: 94.863
 
 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.