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NCID-ZINC04353009

 MMsINC code: MMs02383481
Type: Neutral
Formula: C22H25NO2
SMILES:   O=C(C(N1CCCCC1C)CC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25NO2/c1-17-10-8-9-15-23(17)20(22(25)19-13-6-3-7-14-19)16-21(24)18-11-4-2-5-12-18/h2-7,11-14,17,20H,8-10,15-16H2,1H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.65021  SlogP: 4.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183411  Sterimol/B1: 2.17918  Sterimol/B2: 5.17322  Sterimol/B3: 5.71226
  Sterimol/B4: 8.45396  Sterimol/L: 14.3405 
 
 Surface and Volume Properties
  Accessible surface: 601.647  Positive charged surface: 364.653  Negative charged surface: 236.995  Volume: 347.625
  Hydrophobic surface: 551.753  Hydrophilic surface: 49.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02383482
NCID-ZINC04353009