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PUBCHEM-ZINC06258101

 MMsINC code: MMs03643786
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCC1)C(Cc1ncccc1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-9-5-13-24(19)20(14-15-6-3-4-11-22-15)17-10-12-23-18-8-2-1-7-16(17)18/h1-4,6-8,10-12,19-20H,5,9,13-14H2,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.11724  SlogP: 3.55807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203975  Sterimol/B1: 2.69331  Sterimol/B2: 2.99422  Sterimol/B3: 5.62857
  Sterimol/B4: 7.26515  Sterimol/L: 14.266 
 
 Surface and Volume Properties
  Accessible surface: 546.558  Positive charged surface: 368.716  Negative charged surface: 176.185  Volume: 332.25
  Hydrophobic surface: 474.745  Hydrophilic surface: 71.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.