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NCID-ZINC01646556

 MMsINC code: MMs02287194
Type: Neutral
Formula: C28H30N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CC=C)(CC)C(=O)Nc1cc2c(nc(cc2N)C)
cc1
InChI:   InChI=1/C28H30N6O2/c1-5-11-28(6-2,26(35)33-18-7-9-24-20(14-18)22(29)12-16(3)31-24)27(36)34-19-8-10-25-21(15-19)23(30)13-17(4)32-25/h5,7-10,12-15H,1,6,11H2,2-4H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.588 g/mol  logS: -6.30754  SlogP: 5.11394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076691  Sterimol/B1: 2.36753  Sterimol/B2: 2.98707  Sterimol/B3: 6.61068
  Sterimol/B4: 8.24402  Sterimol/L: 22.9373 
 
 Surface and Volume Properties
  Accessible surface: 781.191  Positive charged surface: 496.116  Negative charged surface: 276.697  Volume: 468.375
  Hydrophobic surface: 552.418  Hydrophilic surface: 228.773
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.