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IBS-ZINC05307259

 MMsINC code: MMs01937813
Type: Neutral
Formula: C24H22N2O4
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H22N2O4/c1-14(27)15-9-11-17(12-10-15)26-23(29)19-18-8-5-13-25(18)21(20(19)24(26)30)22(28)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-21H,5,8,13H2,1H3/t18-,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.54072  SlogP: 2.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665338  Sterimol/B1: 3.0851  Sterimol/B2: 4.62408  Sterimol/B3: 5.07558
  Sterimol/B4: 6.79161  Sterimol/L: 17.7162 
 
 Surface and Volume Properties
  Accessible surface: 636.168  Positive charged surface: 370.478  Negative charged surface: 265.69  Volume: 372.75
  Hydrophobic surface: 526.786  Hydrophilic surface: 109.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.