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CHEMBLOCK-ZINC03619169

 MMsINC code: MMs00538129
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(CCCCCC(=O)NCCc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C24H25N3O3/c28-22(25-14-13-17-16-26-21-11-6-5-8-18(17)21)12-2-1-7-15-27-23(29)19-9-3-4-10-20(19)24(27)30/h3-6,8-11,16,26H,1-2,7,12-15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.7138  SlogP: 3.68317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348512  Sterimol/B1: 2.35221  Sterimol/B2: 2.87183  Sterimol/B3: 4.73256
  Sterimol/B4: 6.40444  Sterimol/L: 23.3509 
 
 Surface and Volume Properties
  Accessible surface: 739.456  Positive charged surface: 458.818  Negative charged surface: 275.919  Volume: 396.625
  Hydrophobic surface: 568.703  Hydrophilic surface: 170.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.