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PUBCHEM-ZINC05625251

 MMsINC code: MMs03327894
Type: Neutral
Formula: C18H24N4O2
SMILES:   OC(=O)c1c2c(ncnc2NC2CC(NC(C2)(C)C)(C)C)ccc1
InChI:   InChI=1/C18H24N4O2/c1-17(2)8-11(9-18(3,4)22-17)21-15-14-12(16(23)24)6-5-7-13(14)19-10-20-15/h5-7,10-11,22H,8-9H2,1-4H3,(H,23,24)(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.8397  SlogP: 3.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139089  Sterimol/B1: 2.19046  Sterimol/B2: 4.14266  Sterimol/B3: 5.67885
  Sterimol/B4: 6.40817  Sterimol/L: 14.5987 
 
 Surface and Volume Properties
  Accessible surface: 560.336  Positive charged surface: 367.207  Negative charged surface: 187.954  Volume: 318.625
  Hydrophobic surface: 345.504  Hydrophilic surface: 214.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.