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IBS-ZINC00634251

 MMsINC code: MMs01756025
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(CC)c1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(OC)cc3)C2=O)cc1
InChI:   InChI=1/C23H25N3O4/c1-3-30-18-11-7-16(8-12-18)26-22(27)19-20(15-5-9-17(29-2)10-6-15)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.90275  SlogP: 2.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476161  Sterimol/B1: 3.45302  Sterimol/B2: 3.46811  Sterimol/B3: 4.80844
  Sterimol/B4: 7.79115  Sterimol/L: 19.0634 
 
 Surface and Volume Properties
  Accessible surface: 676.843  Positive charged surface: 464.464  Negative charged surface: 212.379  Volume: 385
  Hydrophobic surface: 567.69  Hydrophilic surface: 109.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.