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ASINEX-ZINC00785001

 MMsINC code: MMs00163447
Type: Neutral
Formula: C23H23N3O4
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N2CCC(CC2)C(=O)N)C(=O)c2c1cccc2
InChI:   InChI=1/C23H23N3O4/c24-20(27)16-10-12-25(13-11-16)23(30)19(14-15-6-2-1-3-7-15)26-21(28)17-8-4-5-9-18(17)22(26)29/h1-9,16,19H,10-14H2,(H2,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.4181  SlogP: 1.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123175  Sterimol/B1: 2.46283  Sterimol/B2: 4.16164  Sterimol/B3: 4.27425
  Sterimol/B4: 9.31296  Sterimol/L: 16.2097 
 
 Surface and Volume Properties
  Accessible surface: 645.52  Positive charged surface: 384.835  Negative charged surface: 260.684  Volume: 379.875
  Hydrophobic surface: 473.363  Hydrophilic surface: 172.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.