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PUBCHEM-ZINC01756924

 MMsINC code: MMs02820096
Type: Neutral
Formula: C20H26N2O
SMILES:   OC(CCN(CC)CC)c1cc2n(c3c(c2cc1)cccc3)C
InChI:   InChI=1/C20H26N2O/c1-4-22(5-2)13-12-20(23)15-10-11-17-16-8-6-7-9-18(16)21(3)19(17)14-15/h6-11,14,20,23H,4-5,12-13H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.94057  SlogP: 4.5515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689084  Sterimol/B1: 2.3009  Sterimol/B2: 2.56003  Sterimol/B3: 5.74841
  Sterimol/B4: 6.42318  Sterimol/L: 17.8935 
 
 Surface and Volume Properties
  Accessible surface: 604.634  Positive charged surface: 403.83  Negative charged surface: 188.719  Volume: 333.25
  Hydrophobic surface: 525.525  Hydrophilic surface: 79.109
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02820097
PUBCHEM-ZINC01756924