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ASINEX-ZINC04984809

 MMsINC code: MMs00422305
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(c2c(cccc2)C(=O)N2C1CCC2)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H23N3O3/c1-14-10-15(2)12-16(11-14)23-20(26)13-25-18-7-4-3-6-17(18)21(27)24-9-5-8-19(24)22(25)28/h3-4,6-7,10-12,19H,5,8-9,13H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.16661  SlogP: 2.89334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836962  Sterimol/B1: 3.15049  Sterimol/B2: 5.004  Sterimol/B3: 5.19347
  Sterimol/B4: 5.84364  Sterimol/L: 16.929 
 
 Surface and Volume Properties
  Accessible surface: 643.12  Positive charged surface: 414.121  Negative charged surface: 228.999  Volume: 363
  Hydrophobic surface: 551.978  Hydrophilic surface: 91.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.