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PUBCHEM-ZINC01574913

 MMsINC code: MMs02815038
Type: Neutral
Formula: C27H31N3O4
SMILES:   O(Cc1c(c2n(c3c(c4c2cccc4)cccc3)c1C)COC(=O)NC(C)C)C(=O)NC(C)C
InChI:   InChI=1/C27H31N3O4/c1-16(2)28-26(31)33-14-22-18(5)30-24-13-9-8-11-20(24)19-10-6-7-12-21(19)25(30)23(22)15-34-27(32)29-17(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.562 g/mol  logS: -6.9485  SlogP: 6.35612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110676  Sterimol/B1: 2.52296  Sterimol/B2: 4.59916  Sterimol/B3: 5.87573
  Sterimol/B4: 12.3185  Sterimol/L: 17.4424 
 
 Surface and Volume Properties
  Accessible surface: 803.714  Positive charged surface: 486.208  Negative charged surface: 300.839  Volume: 454.125
  Hydrophobic surface: 603.075  Hydrophilic surface: 200.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.