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ENAMINE-ZINC03446087

 MMsINC code: MMs01447494
Type: Neutral
Formula: C19H30ClN2O3+
SMILES:   Clc1ccc(cc1)C(OCC(O)C[NH+]1CCN(CC1)C(=O)C(C)C)C
InChI:   InChI=1/C19H29ClN2O3/c1-14(2)19(24)22-10-8-21(9-11-22)12-18(23)13-25-15(3)16-4-6-17(20)7-5-16/h4-7,14-15,18,23H,8-13H2,1-3H3/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.913 g/mol  logS: -2.85986  SlogP: 1.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430748  Sterimol/B1: 2.80611  Sterimol/B2: 3.75189  Sterimol/B3: 4.30248
  Sterimol/B4: 6.39981  Sterimol/L: 20.237 
 
 Surface and Volume Properties
  Accessible surface: 677.352  Positive charged surface: 455.396  Negative charged surface: 221.956  Volume: 371.875
  Hydrophobic surface: 551.118  Hydrophilic surface: 126.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01447495
ENAMINE-ZINC03446087