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ENAMINE-ZINC03186805

 MMsINC code: MMs01299660
Type: Neutral
Formula: C25H20N6O4
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc2c(N3C(Nc4c(cccc4)C3=O)=C(C#N)C2=O)cn
1
InChI:   InChI=1/C25H20N6O4/c1-34-19-8-7-14(11-20(19)35-2)9-10-27-25-28-13-18-21(30-25)22(32)16(12-26)23-29-17-6-4-3-5-15(17)24(33)31(18)23/h3-8,11,13,29H,9-10H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.473 g/mol  logS: -6.04633  SlogP: 3.15215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053624  Sterimol/B1: 2.42764  Sterimol/B2: 3.6914  Sterimol/B3: 7.15339
  Sterimol/B4: 8.28342  Sterimol/L: 21.3055 
 
 Surface and Volume Properties
  Accessible surface: 749.54  Positive charged surface: 509.029  Negative charged surface: 240.511  Volume: 421
  Hydrophobic surface: 517.411  Hydrophilic surface: 232.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.