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ANALYTICONDISCOVERY-ZINC04260969

 MMsINC code: MMs00034920
Type: Neutral
Formula: C22H23N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C22H23N5O4/c1-29-16-9-7-15(8-10-16)23-22(28)24-18-12-30-21-19(13-31-20(18)21)27-11-17(25-26-27)14-5-3-2-4-6-14/h2-11,18-21H,12-13H2,1H3,(H2,23,24,28)/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.10136  SlogP: 2.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330043  Sterimol/B1: 3.38839  Sterimol/B2: 3.78834  Sterimol/B3: 3.8985
  Sterimol/B4: 6.28147  Sterimol/L: 23.5418 
 
 Surface and Volume Properties
  Accessible surface: 714.577  Positive charged surface: 463.467  Negative charged surface: 251.11  Volume: 389.875
  Hydrophobic surface: 564.971  Hydrophilic surface: 149.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.