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PUBCHEM-ZINC01661565

 MMsINC code: MMs02818265
Type: Neutral
Formula: C19H21N5O2
SMILES:   O(C)c1ccc(OC)cc1C1CCCc2c1cnc1nc(nc(N)c12)N
InChI:   InChI=1/C19H21N5O2/c1-25-10-6-7-15(26-2)13(8-10)11-4-3-5-12-14(11)9-22-18-16(12)17(20)23-19(21)24-18/h6-9,11H,3-5H2,1-2H3,(H4,20,21,22,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -5.77411  SlogP: 2.67457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197734  Sterimol/B1: 2.20619  Sterimol/B2: 2.29634  Sterimol/B3: 6.34971
  Sterimol/B4: 8.09813  Sterimol/L: 14.6165 
 
 Surface and Volume Properties
  Accessible surface: 581.239  Positive charged surface: 456.652  Negative charged surface: 119.18  Volume: 327.25
  Hydrophobic surface: 379.615  Hydrophilic surface: 201.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.