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ASINEX-ZINC02690142

 MMsINC code: MMs00276357
Type: Neutral
Formula: C19H24N2O2
SMILES:   OC(CNC(CO)(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H24N2O2/c1-19(2,13-22)20-11-14(23)12-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,14,20,22-23H,11-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.43175  SlogP: 2.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564633  Sterimol/B1: 2.58774  Sterimol/B2: 4.12074  Sterimol/B3: 4.60955
  Sterimol/B4: 7.30525  Sterimol/L: 15.8584 
 
 Surface and Volume Properties
  Accessible surface: 576.248  Positive charged surface: 361.83  Negative charged surface: 202.649  Volume: 324.25
  Hydrophobic surface: 457.614  Hydrophilic surface: 118.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00276358
ASINEX-ZINC02690142