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PUBCHEM-ZINC03323567

 MMsINC code: MMs03011738
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H23N3O3/c1-3-15(2)16-8-10-17(11-9-16)23-20(25)13-27-21(26)12-24-14-22-18-6-4-5-7-19(18)24/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -6.12277  SlogP: 3.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0331182  Sterimol/B1: 2.48401  Sterimol/B2: 4.06195  Sterimol/B3: 5.26457
  Sterimol/B4: 5.37699  Sterimol/L: 21.9271 
 
 Surface and Volume Properties
  Accessible surface: 674.322  Positive charged surface: 438.771  Negative charged surface: 235.551  Volume: 360.5
  Hydrophobic surface: 527.757  Hydrophilic surface: 146.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.