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AURORAFEINCHEMIE-ZINC06779656

 MMsINC code: MMs00481352
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1ccc(cc1C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C24H26N4O3/c1-13-7-6-8-16(11-13)23(29)25-21-20(17-12-14(2)9-10-18(17)31-5)19-15(3)27-28(4)22(19)26-24(21)30/h6-12,20-21H,1-5H3,(H,25,29)(H,26,30)/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=127.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.30669  SlogP: 3.59576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217282  Sterimol/B1: 3.96231  Sterimol/B2: 4.69779  Sterimol/B3: 6.70942
  Sterimol/B4: 8.09867  Sterimol/L: 17.174 
 
 Surface and Volume Properties
  Accessible surface: 710.279  Positive charged surface: 461.852  Negative charged surface: 248.427  Volume: 405
  Hydrophobic surface: 613.105  Hydrophilic surface: 97.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.