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AURORAFEINCHEMIE-ZINC02129466

 MMsINC code: MMs00451115
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)CC(C)C
InChI:   InChI=1/C19H30N2O3/c1-13(2)11-16(18(23)24-19(3,4)5)21-17(22)15(20)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,20H2,1-5H3,(H,21,22)/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -4.20867  SlogP: 1.71217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867083  Sterimol/B1: 2.98252  Sterimol/B2: 3.40635  Sterimol/B3: 4.8627
  Sterimol/B4: 8.06461  Sterimol/L: 17.6872 
 
 Surface and Volume Properties
  Accessible surface: 643.842  Positive charged surface: 443.098  Negative charged surface: 200.744  Volume: 362.625
  Hydrophobic surface: 462.483  Hydrophilic surface: 181.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00451114
AURORAFEINCHEMIE-ZINC02129466