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ANALYTICONDISCOVERY-ZINC04277779

 MMsINC code: MMs00035307
Type: Neutral
Formula: C23H33N3O5
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCNC1)C(=O)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C23H33N3O5/c1-30-18-10-8-16(9-11-18)14-19(23(29)31-2)25-21(27)20-15-24-12-13-26(20)22(28)17-6-4-3-5-7-17/h8-11,17,19-20,24H,3-7,12-15H2,1-2H3,(H,25,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -3.88791  SlogP: 1.27617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204652  Sterimol/B1: 2.13082  Sterimol/B2: 3.98386  Sterimol/B3: 5.48662
  Sterimol/B4: 12.6028  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 701.436  Positive charged surface: 563.488  Negative charged surface: 137.948  Volume: 419.75
  Hydrophobic surface: 610.132  Hydrophilic surface: 91.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.