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IBS-ZINC06624098

 MMsINC code: MMs01958062
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(C)C)CO)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H25N3O4/c1-14(2)18(13-26)23-20(27)19(12-15-8-4-3-5-9-15)25-21(28)16-10-6-7-11-17(16)24-22(25)29/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,23,27)(H,24,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.36206  SlogP: 2.41867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112147  Sterimol/B1: 3.71226  Sterimol/B2: 3.78675  Sterimol/B3: 4.39972
  Sterimol/B4: 8.16518  Sterimol/L: 15.1871 
 
 Surface and Volume Properties
  Accessible surface: 643.462  Positive charged surface: 403.126  Negative charged surface: 240.336  Volume: 379.625
  Hydrophobic surface: 485.804  Hydrophilic surface: 157.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.