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ENAMINE-ZINC03187997

 MMsINC code: MMs01300081
Type: Neutral
Formula: C27H23N5O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1cn(nc1-c1cccnc1)-c1ccc
cc1)C
InChI:   InChI=1/C27H23N5O4/c1-18(27(35)36)29-26(34)23(30-25(33)19-9-4-2-5-10-19)15-21-17-32(22-12-6-3-7-13-22)31-24(21)20-11-8-14-28-16-20/h2-18H,1H3,(H,29,34)(H,30,33)(H,35,36)/b23-15-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.512 g/mol  logS: -5.65685  SlogP: 3.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643515  Sterimol/B1: 2.17661  Sterimol/B2: 5.1619  Sterimol/B3: 6.46998
  Sterimol/B4: 9.67038  Sterimol/L: 16.924 
 
 Surface and Volume Properties
  Accessible surface: 760.534  Positive charged surface: 420.633  Negative charged surface: 339.901  Volume: 450.25
  Hydrophobic surface: 561.176  Hydrophilic surface: 199.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01300082
ENAMINE-ZINC03187997