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IBS-ZINC02099476

 MMsINC code: MMs01784622
Type: Ionized
Formula: C27H34NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]Cc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C27H33NO2/c1-20(2)30-26-15-11-24(12-16-26)27(23-9-5-21(3)6-10-23)17-18-28-19-22-7-13-25(29-4)14-8-22/h5-16,20,27-28H,17-19H2,1-4H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.574 g/mol  logS: -6.00369  SlogP: 5.34282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638761  Sterimol/B1: 2.14084  Sterimol/B2: 3.15765  Sterimol/B3: 4.62813
  Sterimol/B4: 12.0386  Sterimol/L: 22.1601 
 
 Surface and Volume Properties
  Accessible surface: 794.586  Positive charged surface: 559.279  Negative charged surface: 235.307  Volume: 445.25
  Hydrophobic surface: 711.969  Hydrophilic surface: 82.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01784621
IBS-ZINC02099476