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IBS-ZINC05347387

 MMsINC code: MMs01942475
Type: Neutral
Formula: C24H40N2O2
SMILES:   O1CCC(CC1(C)C)C(CC(=O)NCCCN(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C24H40N2O2/c1-6-26(7-2)15-8-14-25-23(27)17-22(20-11-9-19(3)10-12-20)21-13-16-28-24(4,5)18-21/h9-12,21-22H,6-8,13-18H2,1-5H3,(H,25,27)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.596 g/mol  logS: -4.00273  SlogP: 4.52202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674218  Sterimol/B1: 2.35468  Sterimol/B2: 5.85655  Sterimol/B3: 6.19342
  Sterimol/B4: 7.20525  Sterimol/L: 19.5943 
 
 Surface and Volume Properties
  Accessible surface: 748.683  Positive charged surface: 566.775  Negative charged surface: 181.908  Volume: 425.625
  Hydrophobic surface: 625.007  Hydrophilic surface: 123.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01942476
IBS-ZINC05347387