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CHEMBLOCK-ZINC01420926

 MMsINC code: MMs00518422
Type: Neutral
Formula: C19H21N5O4
SMILES:   o1cc(cc1)C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C19H21N5O4/c1-26-15-9-13-14(10-16(15)27-2)21-19(22-17(13)20)24-6-4-23(5-7-24)18(25)12-3-8-28-11-12/h3,8-11H,4-7H2,1-2H3,(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -4.37844  SlogP: 1.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501563  Sterimol/B1: 2.8902  Sterimol/B2: 4.18457  Sterimol/B3: 4.97716
  Sterimol/B4: 7.21162  Sterimol/L: 17.943 
 
 Surface and Volume Properties
  Accessible surface: 638.665  Positive charged surface: 456.274  Negative charged surface: 176.707  Volume: 347.25
  Hydrophobic surface: 468.398  Hydrophilic surface: 170.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.