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CHEMDIV-ZINC04584203

 MMsINC code: MMs00938528
Type: Ionized
Formula: C26H38NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C26H37NO2/c1-3-5-9-16-26(28,24-14-12-22(4-2)13-15-24)25(23-10-7-6-8-11-23)21-27-17-19-29-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/p+1/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -6.08859  SlogP: 4.02727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134011  Sterimol/B1: 2.09681  Sterimol/B2: 3.70351  Sterimol/B3: 4.31792
  Sterimol/B4: 13.1647  Sterimol/L: 16.6784 
 
 Surface and Volume Properties
  Accessible surface: 723.236  Positive charged surface: 554.23  Negative charged surface: 169.006  Volume: 439.375
  Hydrophobic surface: 634.843  Hydrophilic surface: 88.393
 
 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:


MMs00938527
CHEMDIV-ZINC04584203