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COMGENEX-ZINC06675863

 MMsINC code: MMs01178207
Type: Neutral
Formula: C20H20N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1[nH+]cc[nH]1)C
InChI:   InChI=1/C20H19N3O3/c1-26-20(25)17-10-6-5-9-16(17)19(24)23(14-18-21-11-12-22-18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=70.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -3.7542  SlogP: 2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285053  Sterimol/B1: 2.24518  Sterimol/B2: 3.66395  Sterimol/B3: 6.1681
  Sterimol/B4: 8.28641  Sterimol/L: 14.1347 
 
 Surface and Volume Properties
  Accessible surface: 556.958  Positive charged surface: 410.764  Negative charged surface: 146.194  Volume: 341.5
  Hydrophobic surface: 448.458  Hydrophilic surface: 108.5
 
 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


MMs01178208
COMGENEX-ZINC06675863