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CHEMDIV-ZINC05379955

 MMsINC code: MMs00995989
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C24H29N3O3/c1-15-10-11-16(2)20(12-15)26-22(28)21(27-23(29)30-24(3,4)5)13-17-14-25-19-9-7-6-8-18(17)19/h6-12,14,21,25H,13H2,1-5H3,(H,26,28)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.57165  SlogP: 4.85921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501457  Sterimol/B1: 2.61001  Sterimol/B2: 3.75744  Sterimol/B3: 4.34677
  Sterimol/B4: 8.80917  Sterimol/L: 17.0999 
 
 Surface and Volume Properties
  Accessible surface: 674.409  Positive charged surface: 424.934  Negative charged surface: 246.707  Volume: 407.875
  Hydrophobic surface: 529.295  Hydrophilic surface: 145.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.