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CHEMDIV-ZINC03615335

 MMsINC code: MMs00911355
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C)c1ccc(NC(=O)C(N(C(=O)C=2C=CC(=O)NC=2)C)c2ccccc2)cc1
InChI:   InChI=1/C22H21N3O4/c1-25(22(28)16-8-13-19(26)23-14-16)20(15-6-4-3-5-7-15)21(27)24-17-9-11-18(29-2)12-10-17/h3-14,20H,1-2H3,(H,23,26)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.58122  SlogP: 2.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613293  Sterimol/B1: 2.61404  Sterimol/B2: 5.15824  Sterimol/B3: 5.62502
  Sterimol/B4: 7.4746  Sterimol/L: 17.6843 
 
 Surface and Volume Properties
  Accessible surface: 658.802  Positive charged surface: 405.965  Negative charged surface: 252.837  Volume: 369.625
  Hydrophobic surface: 516.246  Hydrophilic surface: 142.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.