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PUBCHEM-ZINC06628239

 MMsINC code: MMs03829788
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc2c(nc1)cccc2)c1nc(ccc1)C
InChI:   InChI=1/C22H23N3O2/c1-15-7-6-10-19(24-15)21(25-12-5-4-11-20(25)22(26)27)17-13-16-8-2-3-9-18(16)23-14-17/h2-3,6-10,13-14,20-21H,4-5,11-12H2,1H3,(H,26,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.57093  SlogP: 4.06222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295448  Sterimol/B1: 2.4889  Sterimol/B2: 3.2413  Sterimol/B3: 6.09836
  Sterimol/B4: 8.89235  Sterimol/L: 14.3122 
 
 Surface and Volume Properties
  Accessible surface: 614.68  Positive charged surface: 384.428  Negative charged surface: 224.75  Volume: 351.75
  Hydrophobic surface: 516.427  Hydrophilic surface: 98.253
 
 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.