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ENAMINE-ZINC06862382

 MMsINC code: MMs01707411
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(CC(=O)NCC1(N2CCCCC2)CCCCC1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C23H34N2O4/c1-18(26)19-9-10-20(21(15-19)28-2)29-16-22(27)24-17-23(11-5-3-6-12-23)25-13-7-4-8-14-25/h9-10,15H,3-8,11-14,16-17H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -4.09366  SlogP: 3.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857276  Sterimol/B1: 3.03756  Sterimol/B2: 3.61824  Sterimol/B3: 5.9987
  Sterimol/B4: 7.70754  Sterimol/L: 17.5403 
 
 Surface and Volume Properties
  Accessible surface: 709.055  Positive charged surface: 525.955  Negative charged surface: 183.1  Volume: 406.125
  Hydrophobic surface: 616.036  Hydrophilic surface: 93.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01707412
ENAMINE-ZINC06862382