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ASINEX-ZINC04697674

 MMsINC code: MMs00361117
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)C(CNCc1ccc(O)cc1)CO
InChI:   InChI=1/C24H33NO3/c1-23(2)18-24(12-13-28-23,14-19-6-4-3-5-7-19)21(17-26)16-25-15-20-8-10-22(27)11-9-20/h3-11,21,25-27H,12-18H2,1-2H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.08037  SlogP: 4.17477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126199  Sterimol/B1: 2.11233  Sterimol/B2: 3.04976  Sterimol/B3: 6.06114
  Sterimol/B4: 10.3615  Sterimol/L: 16.6304 
 
 Surface and Volume Properties
  Accessible surface: 650.746  Positive charged surface: 426.669  Negative charged surface: 224.077  Volume: 394.125
  Hydrophobic surface: 501.338  Hydrophilic surface: 149.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00361118
ASINEX-ZINC04697674