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AURORAFEINCHEMIE-ZINC05240635

 MMsINC code: MMs00472996
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C(N1CCCC1C(=O)NC1CCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H27N3O2/c24-19(22-16-8-3-4-9-16)18-10-5-11-23(18)20(25)17-12-14-6-1-2-7-15(14)13-21-17/h1-2,6-7,16-18,21H,3-5,8-13H2,(H,22,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.0567  SlogP: 2.01707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958672  Sterimol/B1: 2.46589  Sterimol/B2: 3.2157  Sterimol/B3: 6.11622
  Sterimol/B4: 6.90277  Sterimol/L: 18.1971 
 
 Surface and Volume Properties
  Accessible surface: 618.417  Positive charged surface: 443.19  Negative charged surface: 175.227  Volume: 345.375
  Hydrophobic surface: 544.972  Hydrophilic surface: 73.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.