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NIH-ZINC04937975

 MMsINC code: MMs02536229
Type: Neutral
Formula: C23H25N3O5
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)CCCc1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O5/c1-29-19-9-7-17(8-10-19)21-16-18(24-31-21)4-2-6-22(27)25-11-13-26(14-12-25)23(28)20-5-3-15-30-20/h3,5,7-10,15-16H,2,4,6,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.5499  SlogP: 3.25047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231098  Sterimol/B1: 2.42302  Sterimol/B2: 3.8505  Sterimol/B3: 4.63492
  Sterimol/B4: 5.18376  Sterimol/L: 25.8526 
 
 Surface and Volume Properties
  Accessible surface: 742.242  Positive charged surface: 494.885  Negative charged surface: 247.357  Volume: 401
  Hydrophobic surface: 643.762  Hydrophilic surface: 98.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.