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ASINEX-ZINC04847947

 MMsINC code: MMs00378306
Type: Neutral
Formula: C22H27N5O4
SMILES:   O(C)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)NCCC(OCC)=O)cc2nc1C
InChI:   InChI=1/C22H27N5O4/c1-5-31-20(28)10-11-23-22(29)26-18-12-19-21(24-14(18)2)27(15(3)25-19)13-16-6-8-17(30-4)9-7-16/h6-9,12H,5,10-11,13H2,1-4H3,(H2,23,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -4.46208  SlogP: 3.44614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422886  Sterimol/B1: 3.10593  Sterimol/B2: 4.67285  Sterimol/B3: 5.62074
  Sterimol/B4: 6.72729  Sterimol/L: 23.22 
 
 Surface and Volume Properties
  Accessible surface: 762.453  Positive charged surface: 546.56  Negative charged surface: 215.893  Volume: 409.5
  Hydrophobic surface: 594.959  Hydrophilic surface: 167.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.