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IBS-ZINC04295552

 MMsINC code: MMs01883137
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1ccccc1
InChI:   InChI=1/C20H19N3O3/c24-19(21-13-15-9-6-12-25-15)16-10-4-5-11-17(16)20-22-18(23-26-20)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=101.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.87872  SlogP: 3.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381554  Sterimol/B1: 2.90588  Sterimol/B2: 2.92223  Sterimol/B3: 3.85829
  Sterimol/B4: 9.36601  Sterimol/L: 17.8757 
 
 Surface and Volume Properties
  Accessible surface: 625.491  Positive charged surface: 392.289  Negative charged surface: 233.201  Volume: 332.25
  Hydrophobic surface: 552.087  Hydrophilic surface: 73.404
 
 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.