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ASINEX-ZINC04577839

 MMsINC code: MMs00353356
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(CCC(C)C)c1ccc(cc1)C(O)C(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-20(2)15-18-28-23-13-11-22(12-14-23)25(27)24(21-9-5-3-6-10-21)19-26-16-7-4-8-17-26/h3,5-6,9-14,20,24-25,27H,4,7-8,15-19H2,1-2H3/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.09728  SlogP: 4.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762865  Sterimol/B1: 4.09406  Sterimol/B2: 4.54496  Sterimol/B3: 5.3536
  Sterimol/B4: 5.79328  Sterimol/L: 19.9451 
 
 Surface and Volume Properties
  Accessible surface: 728.603  Positive charged surface: 531.902  Negative charged surface: 196.701  Volume: 419.375
  Hydrophobic surface: 641.308  Hydrophilic surface: 87.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00353355
ASINEX-ZINC04577839