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ASINEX-ZINC04162261

 MMsINC code: MMs00313287
Type: Neutral
Formula: C21H27NO
SMILES:   OC1(CC(NC(C1C(C)C)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H27NO/c1-15(2)19-20(17-12-8-5-9-13-17)22-18(14-21(19,3)23)16-10-6-4-7-11-16/h4-13,15,18-20,22-23H,14H2,1-3H3/t18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.80254  SlogP: 4.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250475  Sterimol/B1: 2.56605  Sterimol/B2: 4.69052  Sterimol/B3: 5.68446
  Sterimol/B4: 5.74257  Sterimol/L: 13.9759 
 
 Surface and Volume Properties
  Accessible surface: 541.465  Positive charged surface: 325.476  Negative charged surface: 215.989  Volume: 321.375
  Hydrophobic surface: 462.463  Hydrophilic surface: 79.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00313288
ASINEX-ZINC04162261