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CHEMBRIDGE-ZINC02293771

 MMsINC code: MMs00706386
Type: Neutral
Formula: C19H23N5O2
SMILES:   OC=1N=C(NC(=O)C=1CCCC)Nc1nc(c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C19H23N5O2/c1-5-6-7-13-16(25)22-19(23-17(13)26)24-18-20-12(4)14-8-10(2)11(3)9-15(14)21-18/h8-9H,5-7H2,1-4H3,(H3,20,21,22,23,24,25,26)

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Potential Energy
Epot(MMFF94)=8.59391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -6.47009  SlogP: 3.41256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253729  Sterimol/B1: 2.06763  Sterimol/B2: 3.43852  Sterimol/B3: 4.53723
  Sterimol/B4: 5.74278  Sterimol/L: 19.5534 
 
 Surface and Volume Properties
  Accessible surface: 626.245  Positive charged surface: 422.307  Negative charged surface: 198.603  Volume: 339.625
  Hydrophobic surface: 420.602  Hydrophilic surface: 205.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.