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IBS-ZINC02131912

 MMsINC code: MMs01793131
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(OC)cc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCC
InChI:   InChI=1/C24H25N3O3/c1-4-5-12-25-24(28)20-14-17-16-8-6-7-9-19(16)26-22(17)23(27-20)18-13-15(29-2)10-11-21(18)30-3/h6-11,13-14,26H,4-5,12H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -6.10251  SlogP: 4.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684121  Sterimol/B1: 3.18674  Sterimol/B2: 5.19848  Sterimol/B3: 6.98985
  Sterimol/B4: 7.50173  Sterimol/L: 18.4392 
 
 Surface and Volume Properties
  Accessible surface: 714.73  Positive charged surface: 491.199  Negative charged surface: 208.422  Volume: 396.375
  Hydrophobic surface: 609.864  Hydrophilic surface: 104.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.