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IBS-ZINC02327387

 MMsINC code: MMs01833405
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCC4OCCC4)c3oc1nc2CCC
InChI:   InChI=1/C22H28N4O3/c1-4-6-16-15-11-28-22(2,3)9-14(15)17-18-19(29-21(17)26-16)20(25-12-24-18)23-10-13-7-5-8-27-13/h12-13H,4-11H2,1-3H3,(H,23,24,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=94.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.84252  SlogP: 4.43204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325832  Sterimol/B1: 2.25841  Sterimol/B2: 3.29146  Sterimol/B3: 3.36847
  Sterimol/B4: 10.2197  Sterimol/L: 18.0816 
 
 Surface and Volume Properties
  Accessible surface: 688.955  Positive charged surface: 535.08  Negative charged surface: 148.704  Volume: 383
  Hydrophobic surface: 482.801  Hydrophilic surface: 206.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.