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ASINEX-ZINC02330393

 MMsINC code: MMs00269190
Type: Neutral
Formula: C20H23NO
SMILES:   O=C1CC(NC(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO/c1-13-4-8-16(9-5-13)18-12-19(22)15(3)20(21-18)17-10-6-14(2)7-11-17/h4-11,15,18,20-21H,12H2,1-3H3/t15-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.28692  SlogP: 4.47534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746609  Sterimol/B1: 3.07933  Sterimol/B2: 3.196  Sterimol/B3: 3.38451
  Sterimol/B4: 7.85281  Sterimol/L: 16.2707 
 
 Surface and Volume Properties
  Accessible surface: 563.649  Positive charged surface: 345.684  Negative charged surface: 217.965  Volume: 311.875
  Hydrophobic surface: 498.19  Hydrophilic surface: 65.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00269191
ASINEX-ZINC02330393