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IBS-ZINC02100916

 MMsINC code: MMs01785029
Type: Neutral
Formula: C23H27N3O2
SMILES:   O1CCN(CC1)Cc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H27N3O2/c1-27-21-7-6-16(14-17(21)15-26-10-12-28-13-11-26)22-23-19(8-9-24-22)18-4-2-3-5-20(18)25-23/h2-7,14,22,24-25H,8-13,15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.73328  SlogP: 3.60567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134354  Sterimol/B1: 2.18561  Sterimol/B2: 2.48992  Sterimol/B3: 6.57784
  Sterimol/B4: 8.81801  Sterimol/L: 15.7313 
 
 Surface and Volume Properties
  Accessible surface: 648.807  Positive charged surface: 496.868  Negative charged surface: 146.386  Volume: 378.875
  Hydrophobic surface: 605.119  Hydrophilic surface: 43.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01785030
IBS-ZINC02100916