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PUBCHEM-ZINC03762331

 MMsINC code: MMs03073947
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.946 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: 0.146852  Sterimol/B1: 2.37811  Sterimol/B2: 3.71335  Sterimol/B3: 6.19375
  Sterimol/B4: 7.58483  Sterimol/L: 15.5362 
 
 Surface and Volume Properties
  Accessible surface: 577.415  Positive charged surface: 389.066  Negative charged surface: 185.6  Volume: 335.375
  Hydrophobic surface: 464.252  Hydrophilic surface: 113.163
 
 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.