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CHEMBRIDGE-ZINC02451886

 MMsINC code: MMs00709358
Type: Ionized
Formula: C20H34NO2+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccccc1CC=C
InChI:   InChI=1/C20H33NO2/c1-7-10-16-11-8-9-12-18(16)23-14-17(22)13-21-20(5,6)15-19(2,3)4/h7-9,11-12,17,21-22H,1,10,13-15H2,2-6H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -4.86249  SlogP: 2.93297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565365  Sterimol/B1: 2.70756  Sterimol/B2: 3.41922  Sterimol/B3: 4.33702
  Sterimol/B4: 7.15522  Sterimol/L: 17.5166 
 
 Surface and Volume Properties
  Accessible surface: 650.107  Positive charged surface: 455.997  Negative charged surface: 194.11  Volume: 365.5
  Hydrophobic surface: 502.467  Hydrophilic surface: 147.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00709357
CHEMBRIDGE-ZINC02451886