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ASINEX-ZINC04029208

 MMsINC code: MMs00297461
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCC(CC1(C)C)C(CCNCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-9-11-22(26-3)12-10-20)13-15-25-18-19-7-5-4-6-8-19/h4-12,21,23,25H,13-18H2,1-3H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.50723  SlogP: 5.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108155  Sterimol/B1: 2.01142  Sterimol/B2: 3.74566  Sterimol/B3: 4.24495
  Sterimol/B4: 13.1367  Sterimol/L: 16.9733 
 
 Surface and Volume Properties
  Accessible surface: 693.181  Positive charged surface: 500.135  Negative charged surface: 193.046  Volume: 395.125
  Hydrophobic surface: 616.67  Hydrophilic surface: 76.511
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00297462
ASINEX-ZINC04029208