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ENAMINE-ZINC03289549

 MMsINC code: MMs01352488
Type: Tautomer
Formula: C23H31N3O3
SMILES:   OC(CN(CC(=O)Nc1ccc(cc1)CC)CC(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C23H31N3O3/c1-4-18-6-10-20(11-7-18)24-22(28)15-26(14-17(3)27)16-23(29)25-21-12-8-19(5-2)9-13-21/h6-13,17,27H,4-5,14-16H2,1-3H3,(H,24,28)(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -5.58424  SlogP: 3.07134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419826  Sterimol/B1: 2.20337  Sterimol/B2: 3.72435  Sterimol/B3: 4.39162
  Sterimol/B4: 8.67565  Sterimol/L: 22.4744 
 
 Surface and Volume Properties
  Accessible surface: 746.476  Positive charged surface: 499.389  Negative charged surface: 247.086  Volume: 406.5
  Hydrophobic surface: 578.675  Hydrophilic surface: 167.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01352487
ENAMINE-ZINC03289549