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CHEMDIV-ZINC06847090

 MMsINC code: MMs01047211
Type: Neutral
Formula: C18H21N3O5
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C18H21N3O5/c1-2-26-18(25)12-5-3-6-13(9-12)19-15(22)10-20-11-16(23)21-8-4-7-14(21)17(20)24/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -3.13029  SlogP: 0.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065753  Sterimol/B1: 2.65869  Sterimol/B2: 4.14637  Sterimol/B3: 4.39517
  Sterimol/B4: 8.70621  Sterimol/L: 15.7059 
 
 Surface and Volume Properties
  Accessible surface: 627.716  Positive charged surface: 437.008  Negative charged surface: 190.708  Volume: 329.5
  Hydrophobic surface: 450.799  Hydrophilic surface: 176.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.