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PUBCHEM-ZINC05791771

 MMsINC code: MMs03387601
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C\C1c2c(N=C1C)cccc2
InChI:   InChI=1/C20H21N3O3/c1-12-15(14-9-5-6-10-17(14)21-12)11-16-18(24)22-20(26)23(19(16)25)13-7-3-2-4-8-13/h5-6,9-11,13,15H,2-4,7-8H2,1H3,(H,22,24,26)/b16-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.72412  SlogP: 3.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679806  Sterimol/B1: 2.10623  Sterimol/B2: 3.11983  Sterimol/B3: 4.61226
  Sterimol/B4: 8.29931  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 589.083  Positive charged surface: 380.31  Negative charged surface: 208.773  Volume: 327.75
  Hydrophobic surface: 452.164  Hydrophilic surface: 136.919
 
 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.