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ASINEX-ZINC01326467

 MMsINC code: MMs00235445
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1cc(NC(=O)N2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1
InChI:   InChI=1/C22H26N4O2/c1-14-11-19-20(12-15(14)2)25-21(24-19)16-7-9-26(10-8-16)22(27)23-17-5-4-6-18(13-17)28-3/h4-6,11-13,16H,7-10H2,1-3H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.82825  SlogP: 4.59984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267722  Sterimol/B1: 2.46004  Sterimol/B2: 2.52964  Sterimol/B3: 4.27778
  Sterimol/B4: 7.5763  Sterimol/L: 21.2768 
 
 Surface and Volume Properties
  Accessible surface: 676.732  Positive charged surface: 474.371  Negative charged surface: 202.36  Volume: 373.75
  Hydrophobic surface: 595.196  Hydrophilic surface: 81.536
 
 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.