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IBS-ZINC02400683

 MMsINC code: MMs01851772
Type: Neutral
Formula: C22H25N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)\C=C/c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H25N3O3/c26-21(27)20(17-19-9-5-2-6-10-19)23-22(28)25-15-13-24(14-16-25)12-11-18-7-3-1-4-8-18/h1-12,20H,13-17H2,(H,23,28)(H,26,27)/b12-11+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.41075  SlogP: 2.68037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074453  Sterimol/B1: 2.38301  Sterimol/B2: 3.02805  Sterimol/B3: 4.74662
  Sterimol/B4: 8.66427  Sterimol/L: 19.0996 
 
 Surface and Volume Properties
  Accessible surface: 672.228  Positive charged surface: 419.549  Negative charged surface: 252.679  Volume: 375.25
  Hydrophobic surface: 542.345  Hydrophilic surface: 129.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01851773
IBS-ZINC02400683