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CHEMDIV-ZINC06794344

 MMsINC code: MMs01024746
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc2n(Cc3ccccc3C)c(C(O)=O)c(c2cc1)CNCCCOC
InChI:   InChI=1/C23H28N2O4/c1-16-7-4-5-8-17(16)15-25-21-13-18(29-3)9-10-19(21)20(22(25)23(26)27)14-24-11-6-12-28-2/h4-5,7-10,13,24H,6,11-12,14-15H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.06822  SlogP: 4.36372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12252  Sterimol/B1: 4.18268  Sterimol/B2: 4.77426  Sterimol/B3: 5.63381
  Sterimol/B4: 7.63298  Sterimol/L: 17.6106 
 
 Surface and Volume Properties
  Accessible surface: 695.411  Positive charged surface: 505.5  Negative charged surface: 184.767  Volume: 394
  Hydrophobic surface: 578.818  Hydrophilic surface: 116.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.