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CHEMDIV-ZINC06737949

 MMsINC code: MMs01006220
Type: Neutral
Formula: C20H19N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CCCC1
InChI:   InChI=1/C20H19N3O3/c24-10-7-21-14-11-15(23-8-3-4-9-23)18-17-16(14)19(25)12-5-1-2-6-13(12)20(17)26-22-18/h1-2,5-6,11,21,24H,3-4,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.77411  SlogP: 3.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476017  Sterimol/B1: 3.29727  Sterimol/B2: 3.47525  Sterimol/B3: 3.84363
  Sterimol/B4: 8.4204  Sterimol/L: 15.3682 
 
 Surface and Volume Properties
  Accessible surface: 582.679  Positive charged surface: 396.557  Negative charged surface: 180.586  Volume: 323.125
  Hydrophobic surface: 438.958  Hydrophilic surface: 143.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.