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IBS-ZINC04872088

 MMsINC code: MMs01904379
Type: Neutral
Formula: C21H22N2O
SMILES:   O=C(CN1CCc2c(C1)cccc2)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C21H22N2O/c1-14-7-8-18-19(11-14)22-15(2)21(18)20(24)13-23-10-9-16-5-3-4-6-17(16)12-23/h3-8,11,22H,9-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -4.61666  SlogP: 4.29211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475545  Sterimol/B1: 2.87906  Sterimol/B2: 2.95027  Sterimol/B3: 4.18733
  Sterimol/B4: 6.87445  Sterimol/L: 18.2444 
 
 Surface and Volume Properties
  Accessible surface: 596.158  Positive charged surface: 365  Negative charged surface: 226.021  Volume: 325.875
  Hydrophobic surface: 540.309  Hydrophilic surface: 55.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01904380
IBS-ZINC04872088