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CHEMBRIDGE-ZINC04988719

 MMsINC code: MMs00820818
Type: Ionized
Formula: C21H36NO+
SMILES:   Oc1c(cc(cc1C[NH+](CC(C)=C)CC)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H35NO/c1-10-22(13-15(2)3)14-16-11-17(20(4,5)6)12-18(19(16)23)21(7,8)9/h11-12,23H,2,10,13-14H2,1,3-9H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.43609  SlogP: 4.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203123  Sterimol/B1: 2.56004  Sterimol/B2: 4.73489  Sterimol/B3: 6.37134
  Sterimol/B4: 7.20372  Sterimol/L: 14.5791 
 
 Surface and Volume Properties
  Accessible surface: 616.038  Positive charged surface: 446.876  Negative charged surface: 169.163  Volume: 374.25
  Hydrophobic surface: 457.831  Hydrophilic surface: 158.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00820817
CHEMBRIDGE-ZINC04988719