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IBS-ZINC02118086

 MMsINC code: MMs01789323
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1ccccc1NC(=O)C(N1CCC1=O)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C21H21N3O4/c1-27-13-7-8-16-14(11-13)15(12-22-16)20(24-10-9-19(24)25)21(26)23-17-5-3-4-6-18(17)28-2/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.84287  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213906  Sterimol/B1: 2.2004  Sterimol/B2: 3.65245  Sterimol/B3: 5.32308
  Sterimol/B4: 12.6827  Sterimol/L: 13.2682 
 
 Surface and Volume Properties
  Accessible surface: 644.367  Positive charged surface: 373.336  Negative charged surface: 182.603  Volume: 355.5
  Hydrophobic surface: 532.71  Hydrophilic surface: 111.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.