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PUBCHEM-ZINC03762873

 MMsINC code: MMs03074075
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccccc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-7-2-4-10-20(16)22(25-12-6-9-18(15-25)23(26)27)19-13-17-8-3-5-11-21(17)24-14-19/h2-5,7-8,10-11,13-14,18,22H,6,9,12,15H2,1H3,(H,26,27)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.39139  SlogP: 4.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197868  Sterimol/B1: 2.29287  Sterimol/B2: 4.2763  Sterimol/B3: 6.12858
  Sterimol/B4: 9.78505  Sterimol/L: 14.2042 
 
 Surface and Volume Properties
  Accessible surface: 607.645  Positive charged surface: 379.017  Negative charged surface: 224.067  Volume: 357.375
  Hydrophobic surface: 495.075  Hydrophilic surface: 112.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.