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ASINEX-ZINC04368779

 MMsINC code: MMs00327355
Type: Neutral
Formula: C20H25NO
SMILES:   OC1(C)C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21-19(15(2)20(14,3)22)17-12-8-5-9-13-17/h4-15,18-19,21-22H,1-3H3/t14-,15+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.97387  SlogP: 4.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213494  Sterimol/B1: 2.0333  Sterimol/B2: 3.82105  Sterimol/B3: 6.00814
  Sterimol/B4: 6.73356  Sterimol/L: 13.8466 
 
 Surface and Volume Properties
  Accessible surface: 511.874  Positive charged surface: 315.772  Negative charged surface: 196.102  Volume: 307.375
  Hydrophobic surface: 432.722  Hydrophilic surface: 79.152
 
 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


MMs00327356
ASINEX-ZINC04368779