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AURORAFEINCHEMIE-ZINC05347095

 MMsINC code: MMs00474388
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(CCc2ccccc2)C3=O)CCC1
InChI:   InChI=1/C24H23N3O3/c28-21-19-18-11-6-13-27(18)24(16-9-4-5-10-17(16)25-23(24)30)20(19)22(29)26(21)14-12-15-7-2-1-3-8-15/h1-5,7-10,18-20H,6,11-14H2,(H,25,30)/t18-,19+,20-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=142.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.25354  SlogP: 2.46737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110601  Sterimol/B1: 3.89965  Sterimol/B2: 4.30375  Sterimol/B3: 5.41405
  Sterimol/B4: 6.43086  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 588.326  Positive charged surface: 351.646  Negative charged surface: 236.681  Volume: 369.75
  Hydrophobic surface: 471.312  Hydrophilic surface: 117.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.