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PUBCHEM-ZINC06424547

 MMsINC code: MMs03724196
Type: Ionized
Formula: C26H32NO2+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)C(C(CC)c1ccccc1)c1ccc(O)cc1
InChI:   InChI=1/C26H31NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,25-26,28H,4,18-19H2,1-3H3/p+1/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.547 g/mol  logS: -6.11101  SlogP: 4.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825041  Sterimol/B1: 2.47891  Sterimol/B2: 3.22652  Sterimol/B3: 4.61664
  Sterimol/B4: 10.8193  Sterimol/L: 19.5038 
 
 Surface and Volume Properties
  Accessible surface: 724.068  Positive charged surface: 531.817  Negative charged surface: 192.251  Volume: 425.625
  Hydrophobic surface: 600.474  Hydrophilic surface: 123.594
 
 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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MMs03724195
PUBCHEM-ZINC06424547