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PUBCHEM-ZINC01998244

 MMsINC code: MMs02840658
Type: Neutral
Formula: C18H18N2O
SMILES:   O=C(CC(N)C)c1c2cc(ccc2[nH]c1)-c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-12(19)9-18(21)16-11-20-17-8-7-14(10-15(16)17)13-5-3-2-4-6-13/h2-8,10-12,20H,9,19H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -4.30656  SlogP: 3.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181048  Sterimol/B1: 2.3962  Sterimol/B2: 3.49166  Sterimol/B3: 3.94156
  Sterimol/B4: 6.77621  Sterimol/L: 16.1543 
 
 Surface and Volume Properties
  Accessible surface: 531.397  Positive charged surface: 298.252  Negative charged surface: 216.087  Volume: 284.125
  Hydrophobic surface: 394.936  Hydrophilic surface: 136.461
 
 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


MMs02840659
PUBCHEM-ZINC01998244