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PUBCHEM-ZINC03268712

 MMsINC code: MMs03010522
Type: Neutral
Formula: C23H24N2O2
SMILES:   O(C)c1ccccc1CNCC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H24N2O2/c1-27-23-13-7-2-8-17(23)14-24-15-18(26)16-25-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25/h2-13,18,24,26H,14-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.79815  SlogP: 4.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637132  Sterimol/B1: 3.2298  Sterimol/B2: 3.29842  Sterimol/B3: 3.98226
  Sterimol/B4: 8.52857  Sterimol/L: 16.9128 
 
 Surface and Volume Properties
  Accessible surface: 662.737  Positive charged surface: 414.041  Negative charged surface: 236.226  Volume: 366.625
  Hydrophobic surface: 614.245  Hydrophilic surface: 48.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03010523
PUBCHEM-ZINC03268712