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PUBCHEM-ZINC00920406

 MMsINC code: MMs02743032
Type: Neutral
Formula: C24H22N4O5
SMILES:   o1cccc1C(=O)Nc1ccc(NC(=O)CN2C(=Nc3c(cccc3)C2=O)CC)cc1OC
InChI:   InChI=1/C24H22N4O5/c1-3-21-26-17-8-5-4-7-16(17)24(31)28(21)14-22(29)25-15-10-11-18(20(13-15)32-2)27-23(30)19-9-6-12-33-19/h4-13H,3,14H2,1-2H3,(H,25,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.463 g/mol  logS: -6.06296  SlogP: 4.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065447  Sterimol/B1: 2.13747  Sterimol/B2: 3.64135  Sterimol/B3: 6.64218
  Sterimol/B4: 7.98315  Sterimol/L: 20.4318 
 
 Surface and Volume Properties
  Accessible surface: 741.157  Positive charged surface: 463.895  Negative charged surface: 277.261  Volume: 408.375
  Hydrophobic surface: 589.091  Hydrophilic surface: 152.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.