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COMGENEX-ZINC06832937

 MMsINC code: MMs01212233
Type: Neutral
Formula: C20H30N3O3+
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C20H29N3O3/c1-22(2)14-13-21-18(24)17-15-26-20(11-7-4-8-12-20)23(17)19(25)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -3.28967  SlogP: 0.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225055  Sterimol/B1: 2.31689  Sterimol/B2: 3.87839  Sterimol/B3: 6.59588
  Sterimol/B4: 8.13339  Sterimol/L: 13.805 
 
 Surface and Volume Properties
  Accessible surface: 597.993  Positive charged surface: 484.478  Negative charged surface: 113.516  Volume: 367.25
  Hydrophobic surface: 519.794  Hydrophilic surface: 78.199
 
 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


MMs01212234
COMGENEX-ZINC06832937