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ANALYTICONDISCOVERY-ZINC04235847

 MMsINC code: MMs00031595
Type: Neutral
Formula: C26H31N3O5
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(C)(C)C)C2=O
)cc1
InChI:   InChI=1/C26H31N3O5/c1-26(2,3)14-23(30)28-10-11-29-21(15-28)24(31)27-20-9-6-16(12-19(20)25(29)32)18-8-7-17(33-4)13-22(18)34-5/h6-9,12-13,21H,10-11,14-15H2,1-5H3,(H,27,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.55 g/mol  logS: -6.2733  SlogP: 3.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436386  Sterimol/B1: 2.4172  Sterimol/B2: 5.41316  Sterimol/B3: 5.94043
  Sterimol/B4: 6.08858  Sterimol/L: 19.8636 
 
 Surface and Volume Properties
  Accessible surface: 756.029  Positive charged surface: 550.523  Negative charged surface: 201.185  Volume: 445.25
  Hydrophobic surface: 587.853  Hydrophilic surface: 168.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.