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PUBCHEM-ZINC01361505

 MMsINC code: MMs02799592
Type: Neutral
Formula: C18H23N5O
SMILES:   O=C(NC(C)c1[nH]c2c(n1)cccc2)c1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C18H23N5O/c1-11(16-20-12-8-6-7-9-13(12)21-16)19-17(24)14-10-15(18(2,3)4)22-23(14)5/h6-11H,1-5H3,(H,19,24)(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.27931  SlogP: 3.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607373  Sterimol/B1: 2.30431  Sterimol/B2: 2.76471  Sterimol/B3: 5.14006
  Sterimol/B4: 7.93133  Sterimol/L: 16.6434 
 
 Surface and Volume Properties
  Accessible surface: 622.898  Positive charged surface: 419.383  Negative charged surface: 203.515  Volume: 326.375
  Hydrophobic surface: 467.791  Hydrophilic surface: 155.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.