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IBS-ZINC02158071

 MMsINC code: MMs01797164
Type: Neutral
Formula: C24H29N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\N1C(=Nc2c(cccc2)C1=O)C)C(C)(C)C
InChI:   InChI=1/C24H29N3O2/c1-15-26-20-11-9-8-10-17(20)22(29)27(15)25-14-16-12-18(23(2,3)4)21(28)19(13-16)24(5,6)7/h8-14,28H,1-7H3/b25-14+

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Potential Energy
Epot(MMFF94)=151.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -7.15027  SlogP: 5.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953087  Sterimol/B1: 2.24177  Sterimol/B2: 4.34394  Sterimol/B3: 6.49258
  Sterimol/B4: 7.67408  Sterimol/L: 17.2581 
 
 Surface and Volume Properties
  Accessible surface: 676.032  Positive charged surface: 426.942  Negative charged surface: 249.09  Volume: 400.125
  Hydrophobic surface: 503.797  Hydrophilic surface: 172.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.