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ENAMINE-ZINC03205715

 MMsINC code: MMs01305870
Type: Ionized
Formula: C26H31N2O2+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c29-25(20-27-16-18-28(19-17-27)24-14-8-3-9-15-24)21-30-26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25-26,29H,16-21H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -4.81053  SlogP: 2.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640008  Sterimol/B1: 2.27743  Sterimol/B2: 3.03171  Sterimol/B3: 5.07541
  Sterimol/B4: 9.60028  Sterimol/L: 20.7318 
 
 Surface and Volume Properties
  Accessible surface: 745.502  Positive charged surface: 497.515  Negative charged surface: 247.987  Volume: 427.375
  Hydrophobic surface: 691.077  Hydrophilic surface: 54.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01305869
ENAMINE-ZINC03205715