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PUBCHEM-ZINC06546090

 MMsINC code: MMs03789442
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1ccc(cc1C)C)c1cccnc1
InChI:   InChI=1/C19H22N2O2/c1-13-7-8-16(14(2)11-13)18(15-5-3-9-20-12-15)21-10-4-6-17(21)19(22)23/h3,5,7-9,11-12,17-18H,4,6,10H2,1-2H3,(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.26215  SlogP: 3.43234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276941  Sterimol/B1: 3.14832  Sterimol/B2: 5.57106  Sterimol/B3: 5.98034
  Sterimol/B4: 6.03964  Sterimol/L: 12.786 
 
 Surface and Volume Properties
  Accessible surface: 536.432  Positive charged surface: 377.078  Negative charged surface: 159.353  Volume: 312
  Hydrophobic surface: 456.785  Hydrophilic surface: 79.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03789443
PUBCHEM-ZINC06546090