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COMGENEX-ZINC06676103

 MMsINC code: MMs01178469
Type: Neutral
Formula: C17H26N3O3+
SMILES:   O1C(CCC1=O)C(=O)N(CC1CCCCC1)Cc1[nH+]ccn1C
InChI:   InChI=1/C17H25N3O3/c1-19-10-9-18-15(19)12-20(11-13-5-3-2-4-6-13)17(22)14-7-8-16(21)23-14/h9-10,13-14H,2-8,11-12H2,1H3/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -2.54575  SlogP: 2.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217308  Sterimol/B1: 2.35261  Sterimol/B2: 2.40685  Sterimol/B3: 6.12358
  Sterimol/B4: 9.07019  Sterimol/L: 13.7435 
 
 Surface and Volume Properties
  Accessible surface: 580.581  Positive charged surface: 467.247  Negative charged surface: 113.335  Volume: 321.375
  Hydrophobic surface: 410.296  Hydrophilic surface: 170.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01178470
COMGENEX-ZINC06676103