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NCID-ZINC01720319

 MMsINC code: MMs02345344
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(C(N1CCCCC1)c1ccccc1)c1ccccc1)C(=O)C
InChI:   InChI=1/C21H25NO2/c1-17(23)24-21(19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)22-15-9-4-10-16-22/h2-3,5-8,11-14,20-21H,4,9-10,15-16H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.19391  SlogP: 4.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473947  Sterimol/B1: 2.34783  Sterimol/B2: 3.01317  Sterimol/B3: 7.64895
  Sterimol/B4: 8.08336  Sterimol/L: 13.108 
 
 Surface and Volume Properties
  Accessible surface: 560.956  Positive charged surface: 377.458  Negative charged surface: 183.498  Volume: 334.875
  Hydrophobic surface: 526.236  Hydrophilic surface: 34.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02345345
NCID-ZINC01720319