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ASINEX-ZINC04103523

 MMsINC code: MMs00303822
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(CC)c1ccccc1NC(=O)N1CCC(CC1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C22H26N4O2/c1-3-28-20-7-5-4-6-18(20)25-22(27)26-12-10-16(11-13-26)21-23-17-9-8-15(2)14-19(17)24-21/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,24)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.68154  SlogP: 4.68152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577894  Sterimol/B1: 2.43311  Sterimol/B2: 2.88767  Sterimol/B3: 5.06303
  Sterimol/B4: 9.03189  Sterimol/L: 19.2444 
 
 Surface and Volume Properties
  Accessible surface: 691.706  Positive charged surface: 474.919  Negative charged surface: 216.787  Volume: 375.25
  Hydrophobic surface: 595.861  Hydrophilic surface: 95.845
 
 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.