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CHEMDIV-ZINC02942714

 MMsINC code: MMs00895770
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1CCCC1CNC(=O)C1=NN(c2ccccc2OC)C(=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O4/c1-27-18-11-5-4-10-17(18)24-21(26)16-9-3-2-8-15(16)19(23-24)20(25)22-13-14-7-6-12-28-14/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.82729  SlogP: 2.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109169  Sterimol/B1: 2.28308  Sterimol/B2: 4.01973  Sterimol/B3: 6.48355
  Sterimol/B4: 10.1389  Sterimol/L: 15.2577 
 
 Surface and Volume Properties
  Accessible surface: 649.991  Positive charged surface: 444.127  Negative charged surface: 205.865  Volume: 356.25
  Hydrophobic surface: 564.746  Hydrophilic surface: 85.245
 
 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.