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ANALYTICONDISCOVERY-ZINC04222673

 MMsINC code: MMs00031168
Type: Neutral
Formula: C24H38N2O3
SMILES:   O1CCN(CC1)CCNC(=O)C(C)C1Cc2c(CC1)c(cc(OCCC)c2C)C
InChI:   InChI=1/C24H38N2O3/c1-5-12-29-23-15-17(2)21-7-6-20(16-22(21)19(23)4)18(3)24(27)25-8-9-26-10-13-28-14-11-26/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.579 g/mol  logS: -4.48161  SlogP: 3.28158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328716  Sterimol/B1: 2.51204  Sterimol/B2: 3.56541  Sterimol/B3: 4.06485
  Sterimol/B4: 9.42404  Sterimol/L: 21.2411 
 
 Surface and Volume Properties
  Accessible surface: 755.241  Positive charged surface: 596.474  Negative charged surface: 158.767  Volume: 424.875
  Hydrophobic surface: 667.32  Hydrophilic surface: 87.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00031169
ANALYTICONDISCOVERY-ZINC04222673