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ENAMINE-ZINC03435016

 MMsINC code: MMs01440120
Type: Neutral
Formula: C30H27N3O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
)C)=O
InChI:   InChI=1/C30H27N3O5/c1-4-33-25-9-6-5-8-22(25)23-17-21(13-14-26(23)33)31-28(34)19(3)38-30(36)20-12-11-18(2)24(16-20)32-29(35)27-10-7-15-37-27/h5-17,19H,4H2,1-3H3,(H,31,34)(H,32,35)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.562 g/mol  logS: -8.33008  SlogP: 6.41852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193263  Sterimol/B1: 3.32169  Sterimol/B2: 3.62294  Sterimol/B3: 4.49536
  Sterimol/B4: 7.42949  Sterimol/L: 25.1488 
 
 Surface and Volume Properties
  Accessible surface: 848.061  Positive charged surface: 469.462  Negative charged surface: 368.374  Volume: 485
  Hydrophobic surface: 692.07  Hydrophilic surface: 155.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.