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ASINEX-ZINC04967807

 MMsINC code: MMs00416680
Type: Neutral
Formula: C22H30N4O3
SMILES:   O(C)c1ccc(OC)cc1C(NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C)C
InChI:   InChI=1/C22H30N4O3/c1-14-11-15(2)24-22(23-14)26-10-6-7-17(13-26)21(27)25-16(3)19-12-18(28-4)8-9-20(19)29-5/h8-9,11-12,16-17H,6-7,10,13H2,1-5H3,(H,25,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -4.12097  SlogP: 3.29994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102061  Sterimol/B1: 2.11739  Sterimol/B2: 3.80205  Sterimol/B3: 6.61368
  Sterimol/B4: 8.29752  Sterimol/L: 18.0915 
 
 Surface and Volume Properties
  Accessible surface: 720.875  Positive charged surface: 549.967  Negative charged surface: 170.908  Volume: 399.625
  Hydrophobic surface: 641.237  Hydrophilic surface: 79.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.