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NIH-ZINC04196922

 MMsINC code: MMs02533519
Type: Neutral
Formula: C25H25N3O4
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)(C#N)c1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C25H25N3O4/c1-2-32-24(31)18-8-10-20(11-9-18)28-22(29)16-21(23(28)30)27-14-12-25(17-26,13-15-27)19-6-4-3-5-7-19/h3-11,21H,2,12-16H2,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -5.01412  SlogP: 3.05258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303507  Sterimol/B1: 4.03737  Sterimol/B2: 4.03912  Sterimol/B3: 5.06746
  Sterimol/B4: 5.72721  Sterimol/L: 22.717 
 
 Surface and Volume Properties
  Accessible surface: 721.405  Positive charged surface: 431.354  Negative charged surface: 290.051  Volume: 410.75
  Hydrophobic surface: 542.488  Hydrophilic surface: 178.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.