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PUBCHEM-ZINC06416365

 MMsINC code: MMs03717454
Type: Neutral
Formula: C23H23NO
SMILES:   Oc1ccc(cc1)CCC(NC1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C23H23NO/c1-16(10-11-17-12-14-18(25)15-13-17)24-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-16,23-25H,10-11H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -5.67056  SlogP: 5.16837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167677  Sterimol/B1: 2.27466  Sterimol/B2: 2.29659  Sterimol/B3: 6.64469
  Sterimol/B4: 8.97985  Sterimol/L: 16.5779 
 
 Surface and Volume Properties
  Accessible surface: 608.788  Positive charged surface: 352.182  Negative charged surface: 246.19  Volume: 346.25
  Hydrophobic surface: 530.687  Hydrophilic surface: 78.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03717455
PUBCHEM-ZINC06416365