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CHEMDIV-ZINC06894839

 MMsINC code: MMs01056770
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CC2N(CCC2)C12c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C24H25N3O4/c1-26-19-7-3-2-6-17(19)24(23(26)29)18(12-16-5-4-10-27(16)24)22(28)25-13-15-8-9-20-21(11-15)31-14-30-20/h2-3,6-9,11,16,18H,4-5,10,12-14H2,1H3,(H,25,28)/t16-,18-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.05631  SlogP: 2.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168768  Sterimol/B1: 2.15411  Sterimol/B2: 2.56534  Sterimol/B3: 7.40844
  Sterimol/B4: 7.57068  Sterimol/L: 17.1107 
 
 Surface and Volume Properties
  Accessible surface: 632.608  Positive charged surface: 454.946  Negative charged surface: 177.662  Volume: 388
  Hydrophobic surface: 509.475  Hydrophilic surface: 123.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056771
CHEMDIV-ZINC06894839