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PUBCHEM-ZINC01594878

 MMsINC code: MMs02815742
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(CCN(CC)CC)c1cc2n(c3c(c2cc1)cccc3)C
InChI:   InChI=1/C20H24N2O/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/h6-11,14H,4-5,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.15461  SlogP: 4.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304765  Sterimol/B1: 2.28828  Sterimol/B2: 3.30227  Sterimol/B3: 5.00025
  Sterimol/B4: 5.94171  Sterimol/L: 18.0047 
 
 Surface and Volume Properties
  Accessible surface: 595.339  Positive charged surface: 392.15  Negative charged surface: 193.086  Volume: 326.75
  Hydrophobic surface: 519.382  Hydrophilic surface: 75.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02815743
PUBCHEM-ZINC01594878