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ENAMINE-ZINC06409169

 MMsINC code: MMs01662960
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C(C(=O)NC(=O)NC1CCCCC1)C)c1ccc(cc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C23H25N3O3/c1-16(22(27)26-23(28)25-20-5-3-2-4-6-20)29-21-13-11-19(12-14-21)18-9-7-17(15-24)8-10-18/h7-14,16,20H,2-6H2,1H3,(H2,25,26,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -6.41202  SlogP: 4.15108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368721  Sterimol/B1: 2.37034  Sterimol/B2: 3.0726  Sterimol/B3: 5.23102
  Sterimol/B4: 6.32558  Sterimol/L: 24.4301 
 
 Surface and Volume Properties
  Accessible surface: 709.732  Positive charged surface: 427.331  Negative charged surface: 270.269  Volume: 385
  Hydrophobic surface: 515.794  Hydrophilic surface: 193.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.