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COMGENEX-ZINC06675917

 MMsINC code: MMs01178270
Type: Neutral
Formula: C21H22N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1[nH+]cc[nH]1)CCc1ccccc1)C
InChI:   InChI=1/C21H21N3O3/c1-27-21(26)18-10-6-5-9-17(18)20(25)24(15-19-22-12-13-23-19)14-11-16-7-3-2-4-8-16/h2-10,12-13H,11,14-15H2,1H3,(H,22,23)/p+1

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Potential Energy
Epot(MMFF94)=80.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -3.81567  SlogP: 2.76687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230412  Sterimol/B1: 2.44938  Sterimol/B2: 4.16899  Sterimol/B3: 6.04562
  Sterimol/B4: 8.19509  Sterimol/L: 16.4732 
 
 Surface and Volume Properties
  Accessible surface: 610.804  Positive charged surface: 439.26  Negative charged surface: 171.544  Volume: 360.375
  Hydrophobic surface: 503.346  Hydrophilic surface: 107.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01178271
COMGENEX-ZINC06675917