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PUBCHEM-ZINC01853960

 MMsINC code: MMs02827345
Type: Neutral
Formula: C18H18N2O
SMILES:   OC(C(n1ccnc1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-14(20-12-11-19-13-20)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,18,21H,1H3/t14-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -4.20206  SlogP: 4.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383863  Sterimol/B1: 2.25618  Sterimol/B2: 2.44186  Sterimol/B3: 4.57204
  Sterimol/B4: 5.10641  Sterimol/L: 17.5708 
 
 Surface and Volume Properties
  Accessible surface: 517.778  Positive charged surface: 300.434  Negative charged surface: 206.205  Volume: 286
  Hydrophobic surface: 439.15  Hydrophilic surface: 78.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.