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PUBCHEM-ZINC04345927

 MMsINC code: MMs03115361
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1ccccc1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O2/c1-15-10-12-17(13-11-15)20-23-21(27-24-20)19-9-5-6-14-25(19)22(26)18-8-4-3-7-16(18)2/h3-4,7-8,10-13,19H,5-6,9,14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -6.69376  SlogP: 4.81634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992345  Sterimol/B1: 3.67386  Sterimol/B2: 4.64733  Sterimol/B3: 4.71274
  Sterimol/B4: 6.70816  Sterimol/L: 16.7089 
 
 Surface and Volume Properties
  Accessible surface: 632.762  Positive charged surface: 392.754  Negative charged surface: 240.007  Volume: 355.25
  Hydrophobic surface: 586.826  Hydrophilic surface: 45.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.