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AURORAFEINCHEMIE-ZINC05347097

 MMsINC code: MMs00474389
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-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5874 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: 0.100089  Sterimol/B1: 3.80382  Sterimol/B2: 3.82348  Sterimol/B3: 4.24027
  Sterimol/B4: 6.90706  Sterimol/L: 16.2034 
 
 Surface and Volume Properties
  Accessible surface: 596.419  Positive charged surface: 364.636  Negative charged surface: 231.783  Volume: 374.875
  Hydrophobic surface: 472.963  Hydrophilic surface: 123.456
 
 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.