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NCID-ZINC01646553

 MMsINC code: MMs02287191
Type: Neutral
Formula: C29H32N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CCC)(CC=C)C(=O)Nc1cc2c(nc(cc2N)C
)cc1
InChI:   InChI=1/C29H32N6O2/c1-5-11-29(12-6-2,27(36)34-19-7-9-25-21(15-19)23(30)13-17(3)32-25)28(37)35-20-8-10-26-22(16-20)24(31)14-18(4)33-26/h5,7-10,13-16H,1,6,11-12H2,2-4H3,(H2,30,32)(H2,31,33)(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.615 g/mol  logS: -6.82276  SlogP: 5.50404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894688  Sterimol/B1: 2.04992  Sterimol/B2: 2.56125  Sterimol/B3: 8.05201
  Sterimol/B4: 8.1785  Sterimol/L: 22.9367 
 
 Surface and Volume Properties
  Accessible surface: 819.235  Positive charged surface: 521.263  Negative charged surface: 288.188  Volume: 487.875
  Hydrophobic surface: 586.944  Hydrophilic surface: 232.291
 
 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.