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ENAMINE-ZINC03431970

 MMsINC code: MMs01438264
Type: Neutral
Formula: C30H28N6O4
SMILES:   O=C1NC(=O)N(CCOC)C(N)=C1N(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)C
c1ccccc1
InChI:   InChI=1/C30H28N6O4/c1-40-18-17-34-27(31)26(28(37)32-30(34)39)35(19-21-11-5-2-6-12-21)29(38)24-20-36(23-15-9-4-10-16-23)33-25(24)22-13-7-3-8-14-22/h2-16,20H,17-19,31H2,1H3,(H,32,37,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.592 g/mol  logS: -6.71284  SlogP: 3.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253276  Sterimol/B1: 4.06325  Sterimol/B2: 5.45136  Sterimol/B3: 6.19579
  Sterimol/B4: 7.92448  Sterimol/L: 15.1829 
 
 Surface and Volume Properties
  Accessible surface: 740.142  Positive charged surface: 472.602  Negative charged surface: 267.539  Volume: 501.625
  Hydrophobic surface: 611.039  Hydrophilic surface: 129.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.