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ASINEX-ZINC04853660

 MMsINC code: MMs00383085
Type: Neutral
Formula: C25H41NO2
SMILES:   O(CC(O)CN1CCC(CC1)Cc1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C25H41NO2/c1-19(2)24-10-9-20(3)15-25(24)28-18-23(27)17-26-13-11-22(12-14-26)16-21-7-5-4-6-8-21/h4-8,19-20,22-25,27H,9-18H2,1-3H3/t20-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.608 g/mol  logS: -5.41863  SlogP: 4.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487323  Sterimol/B1: 2.08813  Sterimol/B2: 3.37326  Sterimol/B3: 3.76152
  Sterimol/B4: 9.09933  Sterimol/L: 20.0299 
 
 Surface and Volume Properties
  Accessible surface: 729.896  Positive charged surface: 543.529  Negative charged surface: 186.367  Volume: 427.625
  Hydrophobic surface: 634.044  Hydrophilic surface: 95.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00383086
ASINEX-ZINC04853660