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PUBCHEM-ZINC00278884

 MMsINC code: MMs02649524
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(=O)C1N(CCCC1)CC(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H27NO2/c1-2-25-22(24)21-15-9-10-16-23(21)17-20(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21H,2,9-10,15-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.44979  SlogP: 4.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147703  Sterimol/B1: 3.34194  Sterimol/B2: 4.47005  Sterimol/B3: 5.35658
  Sterimol/B4: 7.98704  Sterimol/L: 14.6678 
 
 Surface and Volume Properties
  Accessible surface: 619.495  Positive charged surface: 419.955  Negative charged surface: 199.541  Volume: 352.125
  Hydrophobic surface: 571.753  Hydrophilic surface: 47.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02649525
PUBCHEM-ZINC00278884