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ENAMINE-ZINC03187263

 MMsINC code: MMs01299800
Type: Neutral
Formula: C26H22N6O4
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc2c(N3C(Nc4c(cc(cc4)C)C3=O)=C(C#N)C2=O
)cn1
InChI:   InChI=1/C26H22N6O4/c1-14-4-6-18-16(10-14)25(34)32-19-13-29-26(31-22(19)23(33)17(12-27)24(32)30-18)28-9-8-15-5-7-20(35-2)21(11-15)36-3/h4-7,10-11,13,30H,8-9H2,1-3H3,(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.5 g/mol  logS: -6.52025  SlogP: 3.46057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496151  Sterimol/B1: 2.04935  Sterimol/B2: 4.11812  Sterimol/B3: 5.43715
  Sterimol/B4: 10.86  Sterimol/L: 21.251 
 
 Surface and Volume Properties
  Accessible surface: 778.261  Positive charged surface: 533.521  Negative charged surface: 244.74  Volume: 437.5
  Hydrophobic surface: 546.868  Hydrophilic surface: 231.393
 
 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.