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ENAMINE-ZINC03187993

 MMsINC code: MMs01300080
Type: Neutral
Formula: C30H26N8O2
SMILES:   O=C(N\C(=C\c1cn(nc1-c1cccnc1)-c1ccccc1)\C(=O)NNc1nc(cc(n1)C)
C)c1ccccc1
InChI:   InChI=1/C30H26N8O2/c1-20-16-21(2)33-30(32-20)36-35-29(40)26(34-28(39)22-10-5-3-6-11-22)17-24-19-38(25-13-7-4-8-14-25)37-27(24)23-12-9-15-31-18-23/h3-19H,1-2H3,(H,34,39)(H,35,40)(H,32,33,36)/b26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.592 g/mol  logS: -6.98633  SlogP: 4.25534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024264  Sterimol/B1: 2.5462  Sterimol/B2: 4.16652  Sterimol/B3: 5.55714
  Sterimol/B4: 10.5353  Sterimol/L: 19.6716 
 
 Surface and Volume Properties
  Accessible surface: 825.768  Positive charged surface: 477.414  Negative charged surface: 348.354  Volume: 505.125
  Hydrophobic surface: 665.316  Hydrophilic surface: 160.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.