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IFLAB-ZINC04272396

 MMsINC code: MMs02033106
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(CCCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2)CC
InChI:   InChI=1/C23H31N3O4/c1-2-30-15-9-12-24-23(29)22(28)19-16-26(20-11-6-5-10-18(19)20)17-21(27)25-13-7-3-4-8-14-25/h5-6,10-11,16H,2-4,7-9,12-15,17H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.74039  SlogP: 3.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302342  Sterimol/B1: 3.54219  Sterimol/B2: 4.00697  Sterimol/B3: 4.10641
  Sterimol/B4: 8.58452  Sterimol/L: 22.6553 
 
 Surface and Volume Properties
  Accessible surface: 739.158  Positive charged surface: 529.676  Negative charged surface: 203.507  Volume: 411.625
  Hydrophobic surface: 605.377  Hydrophilic surface: 133.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.