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IBS-ZINC02217604

 MMsINC code: MMs01806100
Type: Neutral
Formula: C22H22N2O3
SMILES:   O1c2cc(\N=C\3/c4cc(cc5c4N(C/3=O)C(CC5C)(C)C)C)ccc2OC1
InChI:   InChI=1/C22H22N2O3/c1-12-7-15-13(2)10-22(3,4)24-20(15)16(8-12)19(21(24)25)23-14-5-6-17-18(9-14)27-11-26-17/h5-9,13H,10-11H2,1-4H3/b23-19-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=126.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.83766  SlogP: 4.47692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650291  Sterimol/B1: 2.23882  Sterimol/B2: 3.26224  Sterimol/B3: 3.50398
  Sterimol/B4: 9.64365  Sterimol/L: 16.7855 
 
 Surface and Volume Properties
  Accessible surface: 600.335  Positive charged surface: 401.505  Negative charged surface: 198.83  Volume: 346.625
  Hydrophobic surface: 466.669  Hydrophilic surface: 133.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.