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IFLAB-ZINC03911898

 MMsINC code: MMs02006935
Type: Neutral
Formula: C24H28N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1ccc(cc1)C(C)(C)C)ccc(C)c2C
InChI:   InChI=1/C24H28N2O2/c1-15-6-7-18-14-19(23(28)26-21(18)16(15)2)12-13-25-22(27)17-8-10-20(11-9-17)24(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=102.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.5522  SlogP: 4.82721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314983  Sterimol/B1: 3.49202  Sterimol/B2: 4.15864  Sterimol/B3: 4.26804
  Sterimol/B4: 4.46714  Sterimol/L: 21.7735 
 
 Surface and Volume Properties
  Accessible surface: 688.637  Positive charged surface: 428.262  Negative charged surface: 255.403  Volume: 389.375
  Hydrophobic surface: 534.41  Hydrophilic surface: 154.227
 
 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.