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ANALYTICONDISCOVERY-ZINC05413810

 MMsINC code: MMs00036809
Type: Neutral
Formula: C21H20N4O4
SMILES:   O=C1N(c2ccccc2)C(=O)N2C1CN(CC2)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H20N4O4/c1-14(26)15-7-9-16(10-8-15)22-20(28)23-11-12-24-18(13-23)19(27)25(21(24)29)17-5-3-2-4-6-17/h2-10,18H,11-13H2,1H3,(H,22,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -3.94513  SlogP: 2.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147648  Sterimol/B1: 2.6476  Sterimol/B2: 2.88496  Sterimol/B3: 3.27717
  Sterimol/B4: 6.23421  Sterimol/L: 21.5697 
 
 Surface and Volume Properties
  Accessible surface: 643.932  Positive charged surface: 390.483  Negative charged surface: 253.449  Volume: 357.875
  Hydrophobic surface: 507.763  Hydrophilic surface: 136.169
 
 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.