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IFLAB-ZINC03007592

 MMsINC code: MMs02004458
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C24H27N3O4/c1-4-26(5-2)22(28)16-27-15-20(19-8-6-7-9-21(19)27)23(29)24(30)25-14-17-10-12-18(31-3)13-11-17/h6-13,15H,4-5,14,16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.58555  SlogP: 3.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535767  Sterimol/B1: 2.24825  Sterimol/B2: 2.67093  Sterimol/B3: 5.88704
  Sterimol/B4: 10.4598  Sterimol/L: 21.7118 
 
 Surface and Volume Properties
  Accessible surface: 745.585  Positive charged surface: 483.671  Negative charged surface: 256.203  Volume: 413.875
  Hydrophobic surface: 580.408  Hydrophilic surface: 165.177
 
 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.