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PUBCHEM-ZINC05705043

 MMsINC code: MMs03354253
Type: Neutral
Formula: C20H17N3O
SMILES:   OC(C1(n2nnc3c2cccc3)CC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H17N3O/c24-19(16-9-5-7-14-6-1-2-8-15(14)16)20(12-13-20)23-18-11-4-3-10-17(18)21-22-23/h1-11,19,24H,12-13H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.04629  SlogP: 4.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939862  Sterimol/B1: 2.46  Sterimol/B2: 3.47655  Sterimol/B3: 4.22011
  Sterimol/B4: 7.69816  Sterimol/L: 14.5094 
 
 Surface and Volume Properties
  Accessible surface: 520.161  Positive charged surface: 247.235  Negative charged surface: 266.628  Volume: 305.125
  Hydrophobic surface: 399.726  Hydrophilic surface: 120.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.