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ASINEX-ZINC01359299

 MMsINC code: MMs00245516
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)N(CC1=Cc2cc(ccc2NC1=O)CC)C1CCCC1
InChI:   InChI=1/C25H28N2O3/c1-3-17-11-12-23-19(13-17)14-20(24(28)26-23)16-27(21-8-4-5-9-21)25(29)18-7-6-10-22(15-18)30-2/h6-7,10-15,21H,3-5,8-9,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.0547  SlogP: 4.67807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116141  Sterimol/B1: 2.2671  Sterimol/B2: 3.71495  Sterimol/B3: 6.52789
  Sterimol/B4: 8.44064  Sterimol/L: 17.309 
 
 Surface and Volume Properties
  Accessible surface: 678.906  Positive charged surface: 461.116  Negative charged surface: 217.79  Volume: 400.625
  Hydrophobic surface: 576.367  Hydrophilic surface: 102.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.