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PUBCHEM-ZINC06412077

 MMsINC code: MMs03715273
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7632 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: 0.0807391  Sterimol/B1: 2.40204  Sterimol/B2: 3.16609  Sterimol/B3: 4.63411
  Sterimol/B4: 10.6102  Sterimol/L: 19.4151 
 
 Surface and Volume Properties
  Accessible surface: 724.38  Positive charged surface: 533.577  Negative charged surface: 190.803  Volume: 423.625
  Hydrophobic surface: 600.018  Hydrophilic surface: 124.362
 
 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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MMs03715272
PUBCHEM-ZINC06412077