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ASINEX-ZINC00627829

 MMsINC code: MMs00143006
Type: Neutral
Formula: C22H26N4O
SMILES:   Oc1cc(N(CC)CC)ccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C22H26N4O/c1-5-25(6-2)16-10-11-18(20(27)13-16)22-23-21-14(3)8-7-9-17(21)19-12-15(4)24-26(19)22/h7-13,22-23,27H,5-6H2,1-4H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.39778  SlogP: 4.78664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252861  Sterimol/B1: 2.44584  Sterimol/B2: 6.13906  Sterimol/B3: 6.33354
  Sterimol/B4: 7.6478  Sterimol/L: 14.2951 
 
 Surface and Volume Properties
  Accessible surface: 636.66  Positive charged surface: 420.246  Negative charged surface: 216.414  Volume: 370
  Hydrophobic surface: 503.802  Hydrophilic surface: 132.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.