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PUBCHEM-ZINC00570195

MMsINC code: MMs02706333

Type: Neutral
Formula: C18H20N2O
SMILES:   o1c2c(nc1-c1ccc(N)cc1)cc(cc2)C(CCC)C
InChI:   InChI=1/C18H20N2O/c1-3-4-12(2)14-7-10-17-16(11-14)20-18(21-17)13-5-8-15(19)9-6-13/h5-12H,3-4,19H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -6.95623  SlogP: 4.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418779  Sterimol/B1: 2.34941  Sterimol/B2: 3.30355  Sterimol/B3: 5.17273
  Sterimol/B4: 5.86507  Sterimol/L: 18.9266 
 
 Surface and Volume Properties
  Accessible surface: 559.586  Positive charged surface: 370.112  Negative charged surface: 189.474  Volume: 289.375
  Hydrophobic surface: 416.376  Hydrophilic surface: 143.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.