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AURORAFEINCHEMIE-ZINC05697223

 MMsINC code: MMs00476384
Type: Neutral
Formula: C24H30N4O
SMILES:   Oc1cc2CCC3C4CC\C(=N/N=C/c5cn(nc5C)C)\C4(CCC3c2cc1)C
InChI:   InChI=1/C24H30N4O/c1-15-17(14-28(3)27-15)13-25-26-23-9-8-22-21-6-4-16-12-18(29)5-7-19(16)20(21)10-11-24(22,23)2/h5,7,12-14,20-22,29H,4,6,8-11H2,1-3H3/b25-13+,26-23+/t20-,21+,22+,24+/m1/s1

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Potential Energy
Epot(MMFF94)=121.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -4.85793  SlogP: 5.12449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362325  Sterimol/B1: 2.43465  Sterimol/B2: 2.52084  Sterimol/B3: 4.88514
  Sterimol/B4: 6.30338  Sterimol/L: 21.7265 
 
 Surface and Volume Properties
  Accessible surface: 673.261  Positive charged surface: 489.598  Negative charged surface: 183.664  Volume: 396.75
  Hydrophobic surface: 537.586  Hydrophilic surface: 135.675
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.