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PUBCHEM-ZINC05624905

 MMsINC code: MMs03327442
Type: Neutral
Formula: C21H26N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1ccccc1)C1CCCN(C1)C(=O)C(C)(C)C
InChI:   InChI=1/C21H26N6O2/c1-21(2,3)20(29)26-11-7-10-15(13-26)17-22-18-16(19(28)23-17)24-25-27(18)12-14-8-5-4-6-9-14/h4-6,8-9,15,25H,7,10-13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=137.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -4.19294  SlogP: 2.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631774  Sterimol/B1: 2.51006  Sterimol/B2: 5.23333  Sterimol/B3: 5.25206
  Sterimol/B4: 5.60603  Sterimol/L: 18.3773 
 
 Surface and Volume Properties
  Accessible surface: 659.075  Positive charged surface: 417.902  Negative charged surface: 241.173  Volume: 374.625
  Hydrophobic surface: 438.226  Hydrophilic surface: 220.849
 
 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.