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FDA-ZINC00968266

 MMsINC code: MMs01725395
Type: Neutral
Formula: C21H27NO
SMILES:   OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -3.97938  SlogP: 4.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989801  Sterimol/B1: 2.50069  Sterimol/B2: 3.22405  Sterimol/B3: 4.55754
  Sterimol/B4: 7.9758  Sterimol/L: 16.1912 
 
 Surface and Volume Properties
  Accessible surface: 584.052  Positive charged surface: 405.436  Negative charged surface: 178.616  Volume: 334.375
  Hydrophobic surface: 555.38  Hydrophilic surface: 28.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725396
FDA-ZINC00968266