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IBS-ZINC05562784

 MMsINC code: MMs01956307
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O4/c1-26-15-10-8-14(9-11-15)19-23-21(28-24-19)18-7-3-2-6-17(18)20(25)22-13-16-5-4-12-27-16/h2-3,6-11,16H,4-5,12-13H2,1H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -6.9291  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461104  Sterimol/B1: 2.51886  Sterimol/B2: 3.44661  Sterimol/B3: 5.1784
  Sterimol/B4: 9.00108  Sterimol/L: 19.7366 
 
 Surface and Volume Properties
  Accessible surface: 678.846  Positive charged surface: 456.951  Negative charged surface: 221.895  Volume: 356.5
  Hydrophobic surface: 591.111  Hydrophilic surface: 87.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.