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VITASM-ZINC04691622

MMsINC code: MMs03957420

Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(CC)c1cc(ccc1O)C[NH+]1CCC(CC1)C(=O)N(CC)CC
InChI:   InChI=1/C19H30N2O3/c1-4-21(5-2)19(23)16-9-11-20(12-10-16)14-15-7-8-17(22)18(13-15)24-6-3/h7-8,13,16,22H,4-6,9-12,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.27744  SlogP: 1.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727167  Sterimol/B1: 4.04632  Sterimol/B2: 4.06648  Sterimol/B3: 4.8193
  Sterimol/B4: 5.30301  Sterimol/L: 18.2823 
 
 Surface and Volume Properties
  Accessible surface: 641.66  Positive charged surface: 487.061  Negative charged surface: 154.599  Volume: 356
  Hydrophobic surface: 493.628  Hydrophilic surface: 148.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03957419
VITASM-ZINC04691622