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IBS-ZINC02099907

 MMsINC code: MMs01784725
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CCC)C2=O
InChI:   InChI=1/C24H25N3O4/c1-4-11-26-23(28)18-13-16-15-7-5-6-8-17(15)25-21(16)22(27(18)24(26)29)14-9-10-19(30-2)20(12-14)31-3/h5-10,12,18,22,25H,4,11,13H2,1-3H3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.72073  SlogP: 3.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184419  Sterimol/B1: 4.5052  Sterimol/B2: 4.72627  Sterimol/B3: 4.93939
  Sterimol/B4: 8.76907  Sterimol/L: 16.8964 
 
 Surface and Volume Properties
  Accessible surface: 691.292  Positive charged surface: 490.562  Negative charged surface: 195.095  Volume: 396.875
  Hydrophobic surface: 584.204  Hydrophilic surface: 107.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.