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AURORAFEINCHEMIE-ZINC04222605

 MMsINC code: MMs00468949
Type: Neutral
Formula: C23H36N2O4
SMILES:   O1CCN(CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)NCCO)C)c1C)C
InChI:   InChI=1/C23H36N2O4/c1-16-14-22(29-13-9-25-7-11-28-12-8-25)18(3)21-15-19(4-5-20(16)21)17(2)23(27)24-6-10-26/h14,17,19,26H,4-13,15H2,1-3H3,(H,24,27)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.551 g/mol  logS: -3.75009  SlogP: 1.86388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523718  Sterimol/B1: 1.969  Sterimol/B2: 3.53009  Sterimol/B3: 4.57477
  Sterimol/B4: 10.0753  Sterimol/L: 18.3309 
 
 Surface and Volume Properties
  Accessible surface: 729.665  Positive charged surface: 586.585  Negative charged surface: 143.08  Volume: 412.5
  Hydrophobic surface: 616.8  Hydrophilic surface: 112.865
 
 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


MMs00468950
AURORAFEINCHEMIE-ZINC04222605