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NIH-ZINC04092437

 MMsINC code: MMs02530653
Type: Neutral
Formula: C25H22N4O5
SMILES:   o1cccc1C(=O)NCC(=O)N(C(C(=O)NCc1occc1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C25H22N4O5/c30-22(17-28-24(31)21-11-6-14-34-21)29(19-9-4-12-26-15-19)23(18-7-2-1-3-8-18)25(32)27-16-20-10-5-13-33-20/h1-15,23H,16-17H2,(H,27,32)(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.474 g/mol  logS: -5.37482  SlogP: 3.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739242  Sterimol/B1: 3.67703  Sterimol/B2: 3.95834  Sterimol/B3: 4.73608
  Sterimol/B4: 10.0132  Sterimol/L: 19.4289 
 
 Surface and Volume Properties
  Accessible surface: 743.475  Positive charged surface: 424.562  Negative charged surface: 318.913  Volume: 423
  Hydrophobic surface: 602.234  Hydrophilic surface: 141.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.