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PUBCHEM-ZINC03026179

 MMsINC code: MMs02982115
Type: Neutral
Formula: C22H27N3O2
SMILES:   OC(=O)CC(NCc1ccc(N(CC)CC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-3-25(4-2)17-11-9-16(10-12-17)14-23-21(13-22(26)27)19-15-24-20-8-6-5-7-18(19)20/h5-12,15,21,23-24H,3-4,13-14H2,1-2H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.64277  SlogP: 4.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689535  Sterimol/B1: 3.6424  Sterimol/B2: 3.82677  Sterimol/B3: 4.24756
  Sterimol/B4: 6.66546  Sterimol/L: 18.7571 
 
 Surface and Volume Properties
  Accessible surface: 659.61  Positive charged surface: 431.748  Negative charged surface: 223.87  Volume: 374.625
  Hydrophobic surface: 473.31  Hydrophilic surface: 186.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.