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PUBCHEM-ZINC05642737

 MMsINC code: MMs03332767
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1cc(ccc1C)C)C1CCN(CC1)C(=O)CCC
InChI:   InChI=1/C22H28N6O2/c1-4-5-18(29)27-10-8-16(9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)13-17-12-14(2)6-7-15(17)3/h6-7,12,16,26H,4-5,8-11,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=97.3462 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: 0.120556  Sterimol/B1: 2.9979  Sterimol/B2: 4.1718  Sterimol/B3: 5.47236
  Sterimol/B4: 8.25946  Sterimol/L: 17.351 
 
 Surface and Volume Properties
  Accessible surface: 703.705  Positive charged surface: 480.045  Negative charged surface: 223.66  Volume: 397.5
  Hydrophobic surface: 514.848  Hydrophilic surface: 188.857
 
 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.