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ENAMINE-ZINC03230427

 MMsINC code: MMs01318701
Type: Neutral
Formula: C32H30N4O4
SMILES:   O(C)c1ccc(cc1)-c1nc2n(nc(c2c(c1)C(OCC(=O)N(C(C)C)c1ccccc1)=O
)C)-c1ccccc1
InChI:   InChI=1/C32H30N4O4/c1-21(2)35(24-11-7-5-8-12-24)29(37)20-40-32(38)27-19-28(23-15-17-26(39-4)18-16-23)33-31-30(27)22(3)34-36(31)25-13-9-6-10-14-25/h5-19,21H,20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.616 g/mol  logS: -9.04993  SlogP: 6.00292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479414  Sterimol/B1: 2.41569  Sterimol/B2: 3.50718  Sterimol/B3: 5.60444
  Sterimol/B4: 13.837  Sterimol/L: 20.8051 
 
 Surface and Volume Properties
  Accessible surface: 875.191  Positive charged surface: 519.932  Negative charged surface: 344.844  Volume: 519.5
  Hydrophobic surface: 757.341  Hydrophilic surface: 117.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.