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IBS-ZINC01208599

 MMsINC code: MMs01762557
Type: Neutral
Formula: C25H31N3O5
SMILES:   O1c2cc(ccc2OC1)CNC=C1C(=O)N(C2CCCCC2)C(=O)N(C1=O)C1CCCCC1
InChI:   InChI=1/C25H31N3O5/c29-23-20(15-26-14-17-11-12-21-22(13-17)33-16-32-21)24(30)28(19-9-5-2-6-10-19)25(31)27(23)18-7-3-1-4-8-18/h11-13,15,18-19,26H,1-10,14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.539 g/mol  logS: -5.03019  SlogP: 4.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809302  Sterimol/B1: 2.42956  Sterimol/B2: 2.95378  Sterimol/B3: 5.41211
  Sterimol/B4: 9.42092  Sterimol/L: 19.3401 
 
 Surface and Volume Properties
  Accessible surface: 748.633  Positive charged surface: 543.282  Negative charged surface: 205.351  Volume: 428.375
  Hydrophobic surface: 630.122  Hydrophilic surface: 118.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.