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IFLAB-ZINC00072029

 MMsINC code: MMs01972811
Type: Neutral
Formula: C23H28N2O
SMILES:   O(C)c1ccc(cc1)C(N1CCC(CC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H28N2O/c1-16-12-14-25(15-13-16)23(18-8-10-19(26-3)11-9-18)22-17(2)24-21-7-5-4-6-20(21)22/h4-11,16,23-24H,12-15H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.94727  SlogP: 5.40172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258148  Sterimol/B1: 2.39666  Sterimol/B2: 5.38572  Sterimol/B3: 6.33415
  Sterimol/B4: 8.82573  Sterimol/L: 14.7789 
 
 Surface and Volume Properties
  Accessible surface: 608.751  Positive charged surface: 430.42  Negative charged surface: 175.594  Volume: 362.875
  Hydrophobic surface: 553.658  Hydrophilic surface: 55.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01972812
IFLAB-ZINC00072029