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CHEMDIV-ZINC06782305

 MMsINC code: MMs01022332
Type: Neutral
Formula: C19H23N3O3
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCCOC(C)C
InChI:   InChI=1/C19H23N3O3/c1-14(2)25-12-6-10-20-18(23)13-22-16-8-4-3-7-15(16)21-11-5-9-17(21)19(22)24/h3-5,7-9,11,14H,6,10,12-13H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.08879  SlogP: 2.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366515  Sterimol/B1: 2.42314  Sterimol/B2: 3.94418  Sterimol/B3: 4.4818
  Sterimol/B4: 7.04206  Sterimol/L: 19.0938 
 
 Surface and Volume Properties
  Accessible surface: 639.586  Positive charged surface: 396.865  Negative charged surface: 242.721  Volume: 337.375
  Hydrophobic surface: 482.891  Hydrophilic surface: 156.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.