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ASINEX-ZINC05002461

 MMsINC code: MMs00431820
Type: Neutral
Formula: C24H25NO
SMILES:   OC1CC(N(C)C(C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25NO/c1-25-21(18-11-5-2-6-12-18)17-22(26)23(19-13-7-3-8-14-19)24(25)20-15-9-4-10-16-20/h2-16,21-24,26H,17H2,1H3/t21-,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.47 g/mol  logS: -4.87623  SlogP: 5.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337985  Sterimol/B1: 2.71943  Sterimol/B2: 4.21777  Sterimol/B3: 5.05357
  Sterimol/B4: 7.34376  Sterimol/L: 13.9723 
 
 Surface and Volume Properties
  Accessible surface: 569.48  Positive charged surface: 371.423  Negative charged surface: 198.056  Volume: 355.625
  Hydrophobic surface: 524.935  Hydrophilic surface: 44.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00431821
ASINEX-ZINC05002461