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CHEMDIV-ZINC02912628

 MMsINC code: MMs00889647
Type: Neutral
Formula: C22H25N3O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-2-27-18-11-9-16(10-12-18)14-23-21(26)17-6-5-13-25(15-17)22-24-19-7-3-4-8-20(19)28-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.17096  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432015  Sterimol/B1: 2.81951  Sterimol/B2: 4.04761  Sterimol/B3: 4.59318
  Sterimol/B4: 8.81991  Sterimol/L: 17.6931 
 
 Surface and Volume Properties
  Accessible surface: 700.165  Positive charged surface: 476.121  Negative charged surface: 224.044  Volume: 371.75
  Hydrophobic surface: 583.118  Hydrophilic surface: 117.047
 
 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.