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PUBCHEM-ZINC03762203

 MMsINC code: MMs03073893
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1CCN(CC1)C(Cc1ncccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2/c26-22(27)17-10-13-25(14-11-17)21(15-18-6-3-4-12-23-18)20-9-8-16-5-1-2-7-19(16)24-20/h1-9,12,17,21H,10-11,13-15H2,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.02664  SlogP: 3.80567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10694  Sterimol/B1: 2.81482  Sterimol/B2: 4.49711  Sterimol/B3: 4.69571
  Sterimol/B4: 8.21081  Sterimol/L: 16.2682 
 
 Surface and Volume Properties
  Accessible surface: 608.427  Positive charged surface: 385.328  Negative charged surface: 217.641  Volume: 353.375
  Hydrophobic surface: 511.599  Hydrophilic surface: 96.828
 
 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.