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PUBCHEM-ZINC05446392

 MMsINC code: MMs03272297
Type: Neutral
Formula: C21H26N6O3
SMILES:   O1CCCC1Cn1nnnc1C(N1CCOCC1)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C21H26N6O3/c1-14-4-5-15-12-17(21(28)22-18(15)11-14)19(26-6-9-29-10-7-26)20-23-24-25-27(20)13-16-3-2-8-30-16/h4-5,11-12,16,19H,2-3,6-10,13H2,1H3,(H,22,28)/t16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=97.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -3.0274  SlogP: 1.93142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118236  Sterimol/B1: 3.74395  Sterimol/B2: 3.86638  Sterimol/B3: 5.40064
  Sterimol/B4: 7.67732  Sterimol/L: 17.2182 
 
 Surface and Volume Properties
  Accessible surface: 662.131  Positive charged surface: 459.292  Negative charged surface: 170.81  Volume: 382.5
  Hydrophobic surface: 566.02  Hydrophilic surface: 96.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03272298
PUBCHEM-ZINC05446392