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PUBCHEM-ZINC03762332

 MMsINC code: MMs03073948
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1CCN(CC1)C(c1c2c(ncc1)cccc2)c1ncccc1
InChI:   InChI=1/C21H21N3O2/c25-21(26)15-9-13-24(14-10-15)20(19-7-3-4-11-22-19)17-8-12-23-18-6-2-1-5-16(17)18/h1-8,11-12,15,20H,9-10,13-14H2,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -2.81225  SlogP: 3.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330148  Sterimol/B1: 2.37822  Sterimol/B2: 3.72094  Sterimol/B3: 6.82825
  Sterimol/B4: 7.88671  Sterimol/L: 13.1208 
 
 Surface and Volume Properties
  Accessible surface: 567.56  Positive charged surface: 391.555  Negative charged surface: 174.268  Volume: 335.5
  Hydrophobic surface: 458.194  Hydrophilic surface: 109.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.