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PUBCHEM-ZINC05625010

 MMsINC code: MMs03327560
Type: Neutral
Formula: C21H26N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1ccccc1)C1CCN(CC1)C(=O)CC(C)C
InChI:   InChI=1/C21H26N6O2/c1-14(2)12-17(28)26-10-8-16(9-11-26)19-22-20-18(21(29)23-19)24-25-27(20)13-15-6-4-3-5-7-15/h3-7,14,16,25H,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=93.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -4.81984  SlogP: 2.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537959  Sterimol/B1: 3.24258  Sterimol/B2: 3.88926  Sterimol/B3: 4.92363
  Sterimol/B4: 7.71171  Sterimol/L: 18.3239 
 
 Surface and Volume Properties
  Accessible surface: 673.781  Positive charged surface: 452.057  Negative charged surface: 221.724  Volume: 382.25
  Hydrophobic surface: 463.754  Hydrophilic surface: 210.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.