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CHEMBLOCK-ZINC00063370

 MMsINC code: MMs00492881
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CC)c1ccc(cc1)C(=O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20H,2,6-7,14-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.22158  SlogP: 4.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144865  Sterimol/B1: 3.60907  Sterimol/B2: 4.05701  Sterimol/B3: 5.84332
  Sterimol/B4: 7.18302  Sterimol/L: 16.7747 
 
 Surface and Volume Properties
  Accessible surface: 616.335  Positive charged surface: 418.122  Negative charged surface: 198.213  Volume: 339.25
  Hydrophobic surface: 563.109  Hydrophilic surface: 53.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00492882
CHEMBLOCK-ZINC00063370