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ASINEX-ZINC01360594

 MMsINC code: MMs00246207
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1ccc(NC(=O)N(CCc2[nH]c3c(n2)cccc3)C2CCCC2)cc1
InChI:   InChI=1/C22H26N4O2/c1-28-18-12-10-16(11-13-18)23-22(27)26(17-6-2-3-7-17)15-14-21-24-19-8-4-5-9-20(19)25-21/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.40939  SlogP: 4.59067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421704  Sterimol/B1: 2.66724  Sterimol/B2: 3.37515  Sterimol/B3: 3.47224
  Sterimol/B4: 9.87321  Sterimol/L: 18.8637 
 
 Surface and Volume Properties
  Accessible surface: 672.237  Positive charged surface: 458.708  Negative charged surface: 213.529  Volume: 372.375
  Hydrophobic surface: 595.398  Hydrophilic surface: 76.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.