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PUBCHEM-ZINC01354178

 MMsINC code: MMs02798869
Type: Neutral
Formula: C23H23NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H23NO2/c25-23(26)21-15-6-7-16-24(21)22(18-10-2-1-3-11-18)20-14-8-12-17-9-4-5-13-19(17)20/h1-5,8-14,21-22H,6-7,15-16H2,(H,25,26)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -5.6521  SlogP: 4.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295049  Sterimol/B1: 2.53261  Sterimol/B2: 4.47399  Sterimol/B3: 5.06
  Sterimol/B4: 9.48495  Sterimol/L: 13.5344 
 
 Surface and Volume Properties
  Accessible surface: 561.444  Positive charged surface: 355.338  Negative charged surface: 200.987  Volume: 344.25
  Hydrophobic surface: 505.262  Hydrophilic surface: 56.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02798870
PUBCHEM-ZINC01354178