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NCID-ZINC04758070

 MMsINC code: MMs02400413
Type: Neutral
Formula: C28H30N6O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\C)/NC)c1ccc(cc1)\C=C/C(=O)Nc1ccc(cc1)/C
(=N/C)/NC
InChI:   InChI=1/C28H30N6O2/c1-29-26(30-2)20-10-14-23(15-11-20)33-25(35)18-7-19-5-8-22(9-6-19)28(36)34-24-16-12-21(13-17-24)27(31-3)32-4/h5-18H,1-4H3,(H,29,30)(H,31,32)(H,33,35)(H,34,36)/b18-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.588 g/mol  logS: -6.31248  SlogP: 3.7824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611611  Sterimol/B1: 1.969  Sterimol/B2: 3.25059  Sterimol/B3: 5.48564
  Sterimol/B4: 13.3962  Sterimol/L: 19.3966 
 
 Surface and Volume Properties
  Accessible surface: 846.872  Positive charged surface: 612.146  Negative charged surface: 234.726  Volume: 475
  Hydrophobic surface: 720.579  Hydrophilic surface: 126.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.