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PUBCHEM-ZINC04054231

 MMsINC code: MMs03088561
Type: Neutral
Formula: C22H26N2O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C22H26N2O3/c25-21(13-20(22(26)27)24-15-16-5-4-12-23-14-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-12,14,17,20,24H,1-3,6-7,13,15H2,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.79223  SlogP: 4.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495815  Sterimol/B1: 2.5583  Sterimol/B2: 3.58755  Sterimol/B3: 4.8423
  Sterimol/B4: 8.27139  Sterimol/L: 19.2115 
 
 Surface and Volume Properties
  Accessible surface: 658.728  Positive charged surface: 467.832  Negative charged surface: 190.896  Volume: 365.5
  Hydrophobic surface: 525.22  Hydrophilic surface: 133.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.