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PUBCHEM-ZINC02005168

 MMsINC code: MMs02845659
Type: Neutral
Formula: C18H20N2O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CC(N)C
InChI:   InChI=1/C18H20N2O/c1-12(19)11-16-15-5-3-4-6-17(15)20-18(16)13-7-9-14(21-2)10-8-13/h3-10,12,20H,11,19H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -4.17394  SlogP: 3.73317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909425  Sterimol/B1: 2.04847  Sterimol/B2: 3.36616  Sterimol/B3: 3.60998
  Sterimol/B4: 8.5818  Sterimol/L: 15.8591 
 
 Surface and Volume Properties
  Accessible surface: 522.547  Positive charged surface: 357.563  Negative charged surface: 160.941  Volume: 291.25
  Hydrophobic surface: 436.561  Hydrophilic surface: 85.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02845660
PUBCHEM-ZINC02005168