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CHEMBRIDGE-ZINC01074800

 MMsINC code: MMs00658889
Type: Neutral
Formula: C22H24N2O2
SMILES:   OC(C(N1CCCCC1)c1ccccc1)C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-21(18-15-23-19-12-6-5-11-17(18)19)22(26)20(16-9-3-1-4-10-16)24-13-7-2-8-14-24/h1,3-6,9-12,15,20,22-23,26H,2,7-8,13-14H2/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.19709  SlogP: 4.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10571  Sterimol/B1: 2.54884  Sterimol/B2: 2.74818  Sterimol/B3: 4.8648
  Sterimol/B4: 8.90658  Sterimol/L: 16.0123 
 
 Surface and Volume Properties
  Accessible surface: 585.69  Positive charged surface: 368.286  Negative charged surface: 214.025  Volume: 349.125
  Hydrophobic surface: 495.049  Hydrophilic surface: 90.641
 
 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


MMs00658890
CHEMBRIDGE-ZINC01074800