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AURORAFEINCHEMIE-ZINC02419866

 MMsINC code: MMs00453320
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(=O)C(NC(=O)NCC(c1ccccc1)c1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H26N2O3/c1-30-24(28)23(17-19-11-5-2-6-12-19)27-25(29)26-18-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3,(H2,26,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.3137  SlogP: 3.90197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111241  Sterimol/B1: 2.13856  Sterimol/B2: 4.1446  Sterimol/B3: 4.74898
  Sterimol/B4: 10.7279  Sterimol/L: 16.3185 
 
 Surface and Volume Properties
  Accessible surface: 715.056  Positive charged surface: 449.074  Negative charged surface: 265.982  Volume: 406.375
  Hydrophobic surface: 643.094  Hydrophilic surface: 71.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.