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ANALYTICONDISCOVERY-ZINC03841826

 MMsINC code: MMs00028576
Type: Neutral
Formula: C25H33N3O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NCc2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C25H33N3O4/c1-16(2)18-7-9-19(10-8-18)27-25(29)32-22-15-31-23-21(14-30-24(22)23)26-13-17-5-11-20(12-6-17)28(3)4/h5-12,16,21-24,26H,13-15H2,1-4H3,(H,27,29)/t21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.556 g/mol  logS: -5.21336  SlogP: 4.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185974  Sterimol/B1: 2.67119  Sterimol/B2: 3.92608  Sterimol/B3: 4.24
  Sterimol/B4: 4.8327  Sterimol/L: 25.9816 
 
 Surface and Volume Properties
  Accessible surface: 796.408  Positive charged surface: 602.872  Negative charged surface: 193.536  Volume: 438.5
  Hydrophobic surface: 658.55  Hydrophilic surface: 137.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00028577
ANALYTICONDISCOVERY-ZINC03841826