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TOSLAB-ZINC04635137

 MMsINC code: MMs03948909
Type: Neutral
Formula: C24H25N3O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C24H25N3O4/c1-15-7-8-19-17(13-15)18(14-26-19)21-20(22(29)16-5-3-2-4-6-16)23(30)24(31)27(21)11-9-25-10-12-28/h2-8,13-14,20-21,25-26,28H,9-12H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.08916  SlogP: 2.10522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146903  Sterimol/B1: 2.31572  Sterimol/B2: 3.16262  Sterimol/B3: 6.4859
  Sterimol/B4: 9.68452  Sterimol/L: 17.4651 
 
 Surface and Volume Properties
  Accessible surface: 660.338  Positive charged surface: 437.058  Negative charged surface: 221.53  Volume: 399.875
  Hydrophobic surface: 458.785  Hydrophilic surface: 201.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03948910
TOSLAB-ZINC04635137