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ENAMINE-ZINC02686786

 MMsINC code: MMs01285650
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1c2c(OCC1COCC(O)CN1CCN(CC1)c1ncccc1)cccc2
InChI:   InChI=1/C21H27N3O4/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18/h1-8,17-18,25H,9-16H2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -2.39618  SlogP: 1.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216918  Sterimol/B1: 3.11219  Sterimol/B2: 3.14175  Sterimol/B3: 3.4546
  Sterimol/B4: 7.25876  Sterimol/L: 21.3894 
 
 Surface and Volume Properties
  Accessible surface: 704.259  Positive charged surface: 526.578  Negative charged surface: 177.681  Volume: 374.625
  Hydrophobic surface: 614.273  Hydrophilic surface: 89.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01285651
ENAMINE-ZINC02686786