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PUBCHEM-ZINC05140856

 MMsINC code: MMs03212548
Type: Neutral
Formula: C18H20N2O
SMILES:   Oc1cc2Cc3c(C4N(CCN(C4)C)c2cc1)cccc3
InChI:   InChI=1/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -2.9224  SlogP: 2.88497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791772  Sterimol/B1: 2.90885  Sterimol/B2: 3.04535  Sterimol/B3: 3.32421
  Sterimol/B4: 8.77218  Sterimol/L: 13.4032 
 
 Surface and Volume Properties
  Accessible surface: 500.627  Positive charged surface: 350.165  Negative charged surface: 150.462  Volume: 280
  Hydrophobic surface: 440.041  Hydrophilic surface: 60.586
 
 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


MMs03212549
PUBCHEM-ZINC05140856