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PUBCHEM-ZINC01461435

 MMsINC code: MMs02808979
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(C(=O)C1CC(=O)N(C1)c1cc(cc(c1)C)C)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C23H22N2O5/c1-14-8-15(2)10-18(9-14)24-13-16(11-22(24)28)23(29)30-19-5-3-4-17(12-19)25-20(26)6-7-21(25)27/h3-5,8-10,12,16H,6-7,11,13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -4.75265  SlogP: 2.91534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264029  Sterimol/B1: 3.45963  Sterimol/B2: 3.57426  Sterimol/B3: 4.21051
  Sterimol/B4: 6.32901  Sterimol/L: 20.1228 
 
 Surface and Volume Properties
  Accessible surface: 691.498  Positive charged surface: 413.466  Negative charged surface: 278.031  Volume: 378.75
  Hydrophobic surface: 552.884  Hydrophilic surface: 138.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.