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PUBCHEM-ZINC04190263

 MMsINC code: MMs03097790
Type: Neutral
Formula: C33H48N4O2
SMILES:   O=C(N(C(C)C)CC(=O)N(Cc1ccc(N(C)C)cc1)CCc1c2c([nH]c1)cccc2)CC
(CC(C)(C)C)C
InChI:   InChI=1/C33H48N4O2/c1-24(2)37(31(38)19-25(3)20-33(4,5)6)23-32(39)36(22-26-13-15-28(16-14-26)35(7)8)18-17-27-21-34-30-12-10-9-11-29(27)30/h9-16,21,24-25,34H,17-20,22-23H2,1-8H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.773 g/mol  logS: -7.49315  SlogP: 6.77097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148971  Sterimol/B1: 2.24424  Sterimol/B2: 4.01048  Sterimol/B3: 8.17785
  Sterimol/B4: 11.8531  Sterimol/L: 19.4291 
 
 Surface and Volume Properties
  Accessible surface: 913.093  Positive charged surface: 634.769  Negative charged surface: 273.054  Volume: 571.875
  Hydrophobic surface: 736.965  Hydrophilic surface: 176.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.