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IBS-ZINC06624223

 MMsINC code: MMs01958229
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C1Nc2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)CCC
InChI:   InChI=1/C22H21N3O2/c1-2-7-19(26)25-13-12-15-14-8-3-5-10-17(14)23-20(15)22(25)16-9-4-6-11-18(16)24-21(22)27/h3-6,8-11,23H,2,7,12-13H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.89489  SlogP: 3.85987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166136  Sterimol/B1: 2.58591  Sterimol/B2: 4.39497  Sterimol/B3: 4.65414
  Sterimol/B4: 9.356  Sterimol/L: 16.0816 
 
 Surface and Volume Properties
  Accessible surface: 601.123  Positive charged surface: 373.448  Negative charged surface: 222.207  Volume: 345.5
  Hydrophobic surface: 494.065  Hydrophilic surface: 107.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.