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PUBCHEM-ZINC06885865

 MMsINC code: MMs03890251
Type: Neutral
Formula: C22H21N3O3
SMILES:   OCC(NC(=O)c1c2c(ncc1)cccc2)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H21N3O3/c26-14-20(22(28)25-12-10-15-5-1-2-6-16(15)13-25)24-21(27)18-9-11-23-19-8-4-3-7-17(18)19/h1-9,11,20,26H,10,12-14H2,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -3.93536  SlogP: 2.17677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735191  Sterimol/B1: 2.45971  Sterimol/B2: 3.28853  Sterimol/B3: 6.30353
  Sterimol/B4: 6.67981  Sterimol/L: 18.1103 
 
 Surface and Volume Properties
  Accessible surface: 632.259  Positive charged surface: 394.88  Negative charged surface: 232.844  Volume: 356.5
  Hydrophobic surface: 514.623  Hydrophilic surface: 117.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.