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NCID-ZINC01646557

 MMsINC code: MMs02287195
Type: Neutral
Formula: C28H32N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CCC)(CC)C(=O)Nc1cc2c(nc(cc2N)C)c
c1
InChI:   InChI=1/C28H32N6O2/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/h7-10,12-15H,5-6,11H2,1-4H3,(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)=155.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -6.66014  SlogP: 5.33794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743584  Sterimol/B1: 2.12771  Sterimol/B2: 2.45257  Sterimol/B3: 7.70227
  Sterimol/B4: 8.46396  Sterimol/L: 23.2444 
 
 Surface and Volume Properties
  Accessible surface: 800.144  Positive charged surface: 517.107  Negative charged surface: 273.48  Volume: 475
  Hydrophobic surface: 578.68  Hydrophilic surface: 221.464
 
 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.