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PUBCHEM-ZINC06074562

 MMsINC code: MMs03527272
Type: Neutral
Formula: C31H36N6O4
SMILES:   O1CCN(CC1)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc(OC)ccc1)C(=
O)NC(C)(C)C
InChI:   InChI=1/C31H36N6O4/c1-31(2,3)32-30(39)29(22-12-14-23(15-13-22)35-16-18-41-19-17-35)37(24-8-7-9-25(20-24)40-4)28(38)21-36-27-11-6-5-10-26(27)33-34-36/h5-15,20,29H,16-19,21H2,1-4H3,(H,32,39)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.667 g/mol  logS: -6.13248  SlogP: 4.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135107  Sterimol/B1: 3.5558  Sterimol/B2: 3.64559  Sterimol/B3: 6.45282
  Sterimol/B4: 11.8178  Sterimol/L: 19.9229 
 
 Surface and Volume Properties
  Accessible surface: 847.107  Positive charged surface: 580.966  Negative charged surface: 266.141  Volume: 536.625
  Hydrophobic surface: 677.421  Hydrophilic surface: 169.686
 
 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.