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PUBCHEM-ZINC05649871

 MMsINC code: MMs03335987
Type: Neutral
Formula: C23H27N3O
SMILES:   OC(CN1CCN(CC1)C\C=C\c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O/c27-23(21-17-24-22-11-5-4-10-20(21)22)18-26-15-13-25(14-16-26)12-6-9-19-7-2-1-3-8-19/h1-11,17,23-24,27H,12-16,18H2/b9-6+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -3.66414  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068326  Sterimol/B1: 2.19719  Sterimol/B2: 4.47031  Sterimol/B3: 4.93261
  Sterimol/B4: 6.18565  Sterimol/L: 20.4899 
 
 Surface and Volume Properties
  Accessible surface: 672.344  Positive charged surface: 440.81  Negative charged surface: 227.578  Volume: 377
  Hydrophobic surface: 572.723  Hydrophilic surface: 99.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03335988
PUBCHEM-ZINC05649871