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PUBCHEM-ZINC05642776

 MMsINC code: MMs03332783
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1cc(ccc1C)C)C1CCCN(C1)C(=O)CCC
InChI:   InChI=1/C22H28N6O2/c1-4-6-18(29)27-10-5-7-16(12-27)20-23-21-19(22(30)24-20)25-26-28(21)13-17-11-14(2)8-9-15(17)3/h8-9,11,16,26H,4-7,10,12-13H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=97.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -5.25246  SlogP: 2.62194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1205  Sterimol/B1: 3.65642  Sterimol/B2: 3.92641  Sterimol/B3: 5.84413
  Sterimol/B4: 7.85052  Sterimol/L: 18.0941 
 
 Surface and Volume Properties
  Accessible surface: 712.63  Positive charged surface: 482.963  Negative charged surface: 229.667  Volume: 396.25
  Hydrophobic surface: 518.181  Hydrophilic surface: 194.449
 
 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.