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KEYORGANICS-ZINC01394792

 MMsINC code: MMs02102314
Type: Ionized
Formula: C22H28NO2+
SMILES:   OC(C([NH+]1CCCCC1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO2/c1-16-6-10-18(11-7-16)20(23-14-4-3-5-15-23)22(25)21(24)19-12-8-17(2)9-13-19/h6-13,20,22,25H,3-5,14-15H2,1-2H3/p+1/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.471 g/mol  logS: -4.83064  SlogP: 2.75264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162329  Sterimol/B1: 2.25535  Sterimol/B2: 3.30346  Sterimol/B3: 5.19794
  Sterimol/B4: 9.47247  Sterimol/L: 15.7486 
 
 Surface and Volume Properties
  Accessible surface: 604.045  Positive charged surface: 427.974  Negative charged surface: 176.072  Volume: 360.75
  Hydrophobic surface: 539.494  Hydrophilic surface: 64.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02102313
KEYORGANICS-ZINC01394792