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ANALYTICONDISCOVERY-ZINC08299599

 MMsINC code: MMs00040993
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N1CC(NC(=O)C)CC1)c1ccccc1
InChI:   InChI=1/C22H31N3O3/c1-3-17-14-25(22(28)18-7-5-4-6-8-18)11-9-19(17)13-21(27)24-12-10-20(15-24)23-16(2)26/h4-8,17,19-20H,3,9-15H2,1-2H3,(H,23,26)/t17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -3.24976  SlogP: 2.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068079  Sterimol/B1: 2.40457  Sterimol/B2: 3.02593  Sterimol/B3: 5.12568
  Sterimol/B4: 9.36677  Sterimol/L: 18.9973 
 
 Surface and Volume Properties
  Accessible surface: 680.964  Positive charged surface: 475.504  Negative charged surface: 205.46  Volume: 387.625
  Hydrophobic surface: 556.606  Hydrophilic surface: 124.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.