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CHEMBRIDGE-ZINC04755930

 MMsINC code: MMs00785331
Type: Ionized
Formula: C23H24N3O3+
SMILES:   O1C=C(C(=O)c2c1c(C[NH+](C)C)c(O)c(c2)CC)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C23H23N3O3/c1-4-15-10-18-22(28)20(14-29-23(18)19(21(15)27)13-25(2)3)16-11-24-26(12-16)17-8-6-5-7-9-17/h5-12,14,27H,4,13H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=72.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -4.57399  SlogP: 2.66737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301411  Sterimol/B1: 2.1207  Sterimol/B2: 2.30219  Sterimol/B3: 4.78785
  Sterimol/B4: 9.40765  Sterimol/L: 19.0345 
 
 Surface and Volume Properties
  Accessible surface: 680.166  Positive charged surface: 459.608  Negative charged surface: 220.559  Volume: 386.875
  Hydrophobic surface: 535.232  Hydrophilic surface: 144.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00785330
CHEMBRIDGE-ZINC04755930