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PUBCHEM-ZINC02006658

 MMsINC code: MMs02846652
Type: Neutral
Formula: C17H20N2O
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCN(C)C)cccc3
InChI:   InChI=1/C17H20N2O/c1-18(2)10-11-19-16-7-5-4-6-14(16)15-12-13(20-3)8-9-17(15)19/h4-9,12H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.36374  SlogP: 3.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057158  Sterimol/B1: 2.37503  Sterimol/B2: 3.71173  Sterimol/B3: 4.02741
  Sterimol/B4: 7.91623  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 520.534  Positive charged surface: 376.153  Negative charged surface: 133.012  Volume: 281.375
  Hydrophobic surface: 507.962  Hydrophilic surface: 12.572
 
 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


MMs02846653
PUBCHEM-ZINC02006658