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ENAMINE-ZINC03289549

 MMsINC code: MMs01352487
Type: Neutral
Formula: C23H32N3O3+
SMILES:   OC(C[NH+](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)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -5.55985  SlogP: 1.65424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648763  Sterimol/B1: 2.40254  Sterimol/B2: 2.93899  Sterimol/B3: 5.58506
  Sterimol/B4: 10.6728  Sterimol/L: 20.3629 
 
 Surface and Volume Properties
  Accessible surface: 757.309  Positive charged surface: 525.737  Negative charged surface: 231.572  Volume: 418.625
  Hydrophobic surface: 584.833  Hydrophilic surface: 172.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01352488
ENAMINE-ZINC03289549