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ENAMINE-ZINC06207912

 MMsINC code: MMs01659767
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(CC)c1cc(NC(=O)CN(CC(=O)NC(C)c2ccccc2)C)ccc1OCC
InChI:   InChI=1/C23H31N3O4/c1-5-29-20-13-12-19(14-21(20)30-6-2)25-23(28)16-26(4)15-22(27)24-17(3)18-10-8-7-9-11-18/h7-14,17H,5-6,15-16H2,1-4H3,(H,24,27)(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.50772  SlogP: 3.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240087  Sterimol/B1: 2.57297  Sterimol/B2: 3.35884  Sterimol/B3: 3.92505
  Sterimol/B4: 9.31348  Sterimol/L: 22.9487 
 
 Surface and Volume Properties
  Accessible surface: 783.182  Positive charged surface: 555.038  Negative charged surface: 228.144  Volume: 417.25
  Hydrophobic surface: 635.769  Hydrophilic surface: 147.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.