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ENAMINE-ZINC02630990

 MMsINC code: MMs01262207
Type: Neutral
Formula: C30H26N4O6
SMILES:   O1CCC2(NC(=O)N(Cc3ccc(cc3)CN3C(=O)C4(NC3=O)CCOc3c4cccc3)C2=O
)c2c1cccc2
InChI:   InChI=1/C30H26N4O6/c35-25-29(13-15-39-23-7-3-1-5-21(23)29)31-27(37)33(25)17-19-9-11-20(12-10-19)18-34-26(36)30(32-28(34)38)14-16-40-24-8-4-2-6-22(24)30/h1-12H,13-18H2,(H,31,37)(H,32,38)/t29-,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.56 g/mol  logS: -6.55768  SlogP: 4.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630632  Sterimol/B1: 3.27633  Sterimol/B2: 3.82238  Sterimol/B3: 4.97744
  Sterimol/B4: 7.82236  Sterimol/L: 20.3573 
 
 Surface and Volume Properties
  Accessible surface: 781.367  Positive charged surface: 487.727  Negative charged surface: 293.641  Volume: 482.125
  Hydrophobic surface: 597.582  Hydrophilic surface: 183.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.