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IBS-ZINC02096453

 MMsINC code: MMs01783674
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccc(cc2)CCCC)c2c(cccc2)C1=O
InChI:   InChI=1/C23H24N2O4/c1-2-3-6-15-9-11-16(12-10-15)24-21(27)19-13-14-20(26)25(19)22-17-7-4-5-8-18(17)23(28)29-22/h4-5,7-12,19,22H,2-3,6,13-14H2,1H3,(H,24,27)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -6.08486  SlogP: 3.92337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520414  Sterimol/B1: 3.46801  Sterimol/B2: 4.61142  Sterimol/B3: 4.83456
  Sterimol/B4: 5.44149  Sterimol/L: 21.7902 
 
 Surface and Volume Properties
  Accessible surface: 680.167  Positive charged surface: 417.134  Negative charged surface: 263.033  Volume: 379.25
  Hydrophobic surface: 541.764  Hydrophilic surface: 138.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.