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COMGENEX-ZINC04588582

MMsINC code: MMs01149770

Type: Neutral
Formula: C22H31N5O
SMILES:   O=C(NC(C)(C)C)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1
InChI:   InChI=1/C22H31N5O/c1-15(2)26(6)20-17-14-27(21(28)25-22(3,4)5)13-12-18(17)23-19(24-20)16-10-8-7-9-11-16/h7-11,15H,12-14H2,1-6H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.524 g/mol  logS: -5.06627  SlogP: 4.12077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115977  Sterimol/B1: 2.19122  Sterimol/B2: 3.80636  Sterimol/B3: 4.49279
  Sterimol/B4: 9.61183  Sterimol/L: 17.8831 
 
 Surface and Volume Properties
  Accessible surface: 679.559  Positive charged surface: 469.969  Negative charged surface: 204.021  Volume: 394.625
  Hydrophobic surface: 557.314  Hydrophilic surface: 122.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.