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ENAMINE-ZINC03383785

 MMsINC code: MMs01408799
Type: Neutral
Formula: C17H26N3O3+
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C([N+]12CCN(CC1)CC2)C)C
InChI:   InChI=1/C17H25N3O3/c1-11-14(17(22)23-4)12(2)18-15(11)16(21)13(3)20-8-5-19(6-9-20)7-10-20/h13H,5-10H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -1.43181  SlogP: 1.13534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868083  Sterimol/B1: 2.11  Sterimol/B2: 2.90621  Sterimol/B3: 4.8584
  Sterimol/B4: 6.79993  Sterimol/L: 16.0194 
 
 Surface and Volume Properties
  Accessible surface: 559.283  Positive charged surface: 434.529  Negative charged surface: 124.754  Volume: 314.5
  Hydrophobic surface: 459.006  Hydrophilic surface: 100.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01408800
ENAMINE-ZINC03383785