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ENAMINE-ZINC05784920

 MMsINC code: MMs01638258
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1CCN(CC1)C(=O)C=1C(NC(=O)NC=1C)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C23H25N3O4/c1-16-20(22(27)26-10-12-29-13-11-26)21(25-23(28)24-16)18-8-5-9-19(14-18)30-15-17-6-3-2-4-7-17/h2-9,14,21H,10-13,15H2,1H3,(H2,24,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.28573  SlogP: 3.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956609  Sterimol/B1: 2.30952  Sterimol/B2: 5.10017  Sterimol/B3: 5.25168
  Sterimol/B4: 6.94209  Sterimol/L: 16.7168 
 
 Surface and Volume Properties
  Accessible surface: 674.857  Positive charged surface: 440.008  Negative charged surface: 234.849  Volume: 388.625
  Hydrophobic surface: 543.292  Hydrophilic surface: 131.565
 
 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.