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CHEMDIV-ZINC06792287

MMsINC code: MMs01024201

Type: Neutral
Formula: C22H27N5O2
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCN(CC2)c2cc(ccc2C)C)cc1OC
InChI:   InChI=1/C22H27N5O2/c1-14-5-6-15(2)18(11-14)26-7-9-27(10-8-26)22-24-17-13-20(29-4)19(28-3)12-16(17)21(23)25-22/h5-6,11-13H,7-10H2,1-4H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -5.30145  SlogP: 3.17264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561058  Sterimol/B1: 2.3703  Sterimol/B2: 4.12902  Sterimol/B3: 6.44613
  Sterimol/B4: 6.88074  Sterimol/L: 19.9764 
 
 Surface and Volume Properties
  Accessible surface: 691.995  Positive charged surface: 533.922  Negative charged surface: 151.844  Volume: 385.625
  Hydrophobic surface: 559.574  Hydrophilic surface: 132.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.