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AURORAFEINCHEMIE-ZINC05246391

 MMsINC code: MMs00473148
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(C)C
InChI:   InChI=1/C23H29N3O3/c1-15(2)21(23(28)25-13-16-8-10-19(29-3)11-9-16)26-22(27)20-12-17-6-4-5-7-18(17)14-24-20/h4-11,15,20-21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.20342  SlogP: 2.69947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449943  Sterimol/B1: 2.54574  Sterimol/B2: 2.60071  Sterimol/B3: 5.01017
  Sterimol/B4: 8.67589  Sterimol/L: 21.8415 
 
 Surface and Volume Properties
  Accessible surface: 706.237  Positive charged surface: 478.124  Negative charged surface: 228.113  Volume: 399.125
  Hydrophobic surface: 569.295  Hydrophilic surface: 136.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.