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ENAMINE-ZINC03383785

 MMsINC code: MMs01408800
Type: Ionized
Formula: C17H27N3O3+2
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C([N+]12CC[NH+](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+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -1.40742  SlogP: -0.28176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804874  Sterimol/B1: 2.16222  Sterimol/B2: 3.53886  Sterimol/B3: 4.67031
  Sterimol/B4: 7.18906  Sterimol/L: 16.0803 
 
 Surface and Volume Properties
  Accessible surface: 576.472  Positive charged surface: 469.579  Negative charged surface: 106.893  Volume: 329.25
  Hydrophobic surface: 435.773  Hydrophilic surface: 140.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01408799
ENAMINE-ZINC03383785