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PUBCHEM-ZINC06358395

 MMsINC code: MMs03684789
Type: Neutral
Formula: C21H24N4O5
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N/C(Cc1c2c([nH]c1)cccc2)C(OC(C)C
)=O
InChI:   InChI=1/C21H24N4O5/c1-12(2)30-20(28)17(9-13-10-22-16-8-6-5-7-14(13)16)23-11-15-18(26)24(3)21(29)25(4)19(15)27/h5-8,10-12,17,22,26H,9H2,1-4H3/b23-11-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.48313  SlogP: 2.39477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312128  Sterimol/B1: 2.06449  Sterimol/B2: 4.42352  Sterimol/B3: 5.27018
  Sterimol/B4: 10.0293  Sterimol/L: 13.7771 
 
 Surface and Volume Properties
  Accessible surface: 648.58  Positive charged surface: 464.362  Negative charged surface: 181.619  Volume: 385.125
  Hydrophobic surface: 463.283  Hydrophilic surface: 185.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.