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IFLAB-ZINC03007638

 MMsINC code: MMs02004488
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1ccc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCCC2)cccc3)cc1
InChI:   InChI=1/C23H23N3O4/c1-30-17-10-8-16(9-11-17)24-23(29)22(28)19-14-26(20-7-3-2-6-18(19)20)15-21(27)25-12-4-5-13-25/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.53947  SlogP: 3.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295239  Sterimol/B1: 3.00464  Sterimol/B2: 3.65217  Sterimol/B3: 3.74361
  Sterimol/B4: 9.83484  Sterimol/L: 19.2004 
 
 Surface and Volume Properties
  Accessible surface: 698.829  Positive charged surface: 462.748  Negative charged surface: 230.996  Volume: 386.5
  Hydrophobic surface: 582.867  Hydrophilic surface: 115.962
 
 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.