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CHEMBRIDGE-ZINC01193428

 MMsINC code: MMs00685147
Type: Ionized
Formula: C25H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C25H28N2O2/c1-28-24-13-12-21(16-25(24)29-19-20-8-3-2-4-9-20)18-27-15-6-5-11-23(27)22-10-7-14-26-17-22/h2-4,7-10,12-14,16-17,23H,5-6,11,15,18-19H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -4.36451  SlogP: 4.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133725  Sterimol/B1: 2.10028  Sterimol/B2: 3.80437  Sterimol/B3: 6.26056
  Sterimol/B4: 9.31768  Sterimol/L: 18.6813 
 
 Surface and Volume Properties
  Accessible surface: 716.428  Positive charged surface: 514.468  Negative charged surface: 201.96  Volume: 409.75
  Hydrophobic surface: 677.928  Hydrophilic surface: 38.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00685146
CHEMBRIDGE-ZINC01193428