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CHEMBRIDGE-ZINC01063820

 MMsINC code: MMs00656490
Type: Ionized
Formula: C19H29N2O3+
SMILES:   O(CC[NH+](CC)CC)c1cc2n(C)c(C)c(c2cc1)C(OCC)=O
InChI:   InChI=1/C19H28N2O3/c1-6-21(7-2)11-12-24-15-9-10-16-17(13-15)20(5)14(4)18(16)19(22)23-8-3/h9-10,13H,6-8,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -3.16942  SlogP: 2.32612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530603  Sterimol/B1: 2.53614  Sterimol/B2: 3.09315  Sterimol/B3: 5.27715
  Sterimol/B4: 6.3599  Sterimol/L: 17.9269 
 
 Surface and Volume Properties
  Accessible surface: 637.271  Positive charged surface: 471.069  Negative charged surface: 160.422  Volume: 353.125
  Hydrophobic surface: 522.937  Hydrophilic surface: 114.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00656489
CHEMBRIDGE-ZINC01063820