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IBS-ZINC01826505

 MMsINC code: MMs01777660
Type: Ionized
Formula: C27H34NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]C(C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-26-16-12-24(13-17-26)27(23-8-6-5-7-9-23)18-19-28-21(3)22-10-14-25(29-4)15-11-22/h5-17,20-21,27-28H,18-19H2,1-4H3/p+1/t21-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.574 g/mol  logS: -5.85698  SlogP: 5.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074253  Sterimol/B1: 3.20902  Sterimol/B2: 3.57728  Sterimol/B3: 5.69454
  Sterimol/B4: 9.37384  Sterimol/L: 21.9024 
 
 Surface and Volume Properties
  Accessible surface: 784.85  Positive charged surface: 540.927  Negative charged surface: 243.923  Volume: 445.625
  Hydrophobic surface: 699.071  Hydrophilic surface: 85.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01777659
IBS-ZINC01826505