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IBS-ZINC02592183

 MMsINC code: MMs01869677
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CCC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-15-30-19-12-8-11-18(16-19)21-20(22(27)17-9-6-5-7-10-17)23(28)24(29)26(21)14-13-25(2)3/h5-12,16,21,28H,4,13-15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.33985  SlogP: 3.7108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233375  Sterimol/B1: 3.20663  Sterimol/B2: 4.04987  Sterimol/B3: 5.68064
  Sterimol/B4: 10.175  Sterimol/L: 16.2505 
 
 Surface and Volume Properties
  Accessible surface: 729.654  Positive charged surface: 497.908  Negative charged surface: 231.745  Volume: 409.25
  Hydrophobic surface: 592.216  Hydrophilic surface: 137.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01869676
IBS-ZINC02592183