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PUBCHEM-ZINC00922720

 MMsINC code: MMs02743126
Type: Neutral
Formula: C30H32N8O2
SMILES:   O=C(NC1CCCCC1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc2c(nc1)cccc2)c1cn(
nc1C)C
InChI:   InChI=1/C30H32N8O2/c1-20-24(18-36(2)34-20)29(30(40)32-22-11-4-3-5-12-22)38(23-16-21-10-6-7-13-25(21)31-17-23)28(39)19-37-27-15-9-8-14-26(27)33-35-37/h6-10,13-18,22,29H,3-5,11-12,19H2,1-2H3,(H,32,40)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.64 g/mol  logS: -5.5847  SlogP: 4.96592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296413  Sterimol/B1: 2.46935  Sterimol/B2: 6.63758  Sterimol/B3: 8.62291
  Sterimol/B4: 9.91017  Sterimol/L: 16.7392 
 
 Surface and Volume Properties
  Accessible surface: 828.36  Positive charged surface: 529.476  Negative charged surface: 297.224  Volume: 515.5
  Hydrophobic surface: 699.914  Hydrophilic surface: 128.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.