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PUBCHEM-ZINC05642767

 MMsINC code: MMs03332778
Type: Neutral
Formula: C21H26N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1ccc(cc1)C)C1CCCN(C1)C(=O)CCC
InChI:   InChI=1/C21H26N6O2/c1-3-5-17(28)26-11-4-6-16(13-26)19-22-20-18(21(29)23-19)24-25-27(20)12-15-9-7-14(2)8-10-15/h7-10,16,25H,3-6,11-13H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -4.77854  SlogP: 2.31352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717018  Sterimol/B1: 3.51589  Sterimol/B2: 4.35513  Sterimol/B3: 4.69335
  Sterimol/B4: 8.16165  Sterimol/L: 18.1395 
 
 Surface and Volume Properties
  Accessible surface: 694.667  Positive charged surface: 469.809  Negative charged surface: 224.857  Volume: 382.125
  Hydrophobic surface: 497.187  Hydrophilic surface: 197.48
 
 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.