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ENAMINE-ZINC02686789

MMsINC code: MMs01285652

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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.149 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: 0.0190398  Sterimol/B1: 3.10662  Sterimol/B2: 3.31378  Sterimol/B3: 3.47082
  Sterimol/B4: 6.98362  Sterimol/L: 21.6694 
 
 Surface and Volume Properties
  Accessible surface: 699.759  Positive charged surface: 530.399  Negative charged surface: 169.36  Volume: 377.625
  Hydrophobic surface: 612.409  Hydrophilic surface: 87.35
 
 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


MMs01285653
ENAMINE-ZINC02686789