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CHEMBRIDGE-ZINC04164201

 MMsINC code: MMs00764149
Type: Ionized
Formula: C22H22N3O3+
SMILES:   O1c2c(ccc(O)c2C[NH+](C)C)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C
InChI:   InChI=1/C22H21N3O3/c1-14-20(15-11-23-25(12-15)16-7-5-4-6-8-16)21(27)17-9-10-19(26)18(13-24(2)3)22(17)28-14/h4-12,26H,13H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=72.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.20446  SlogP: 2.4951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498742  Sterimol/B1: 2.08084  Sterimol/B2: 3.6855  Sterimol/B3: 4.03831
  Sterimol/B4: 7.98468  Sterimol/L: 19.8532 
 
 Surface and Volume Properties
  Accessible surface: 653.785  Positive charged surface: 445.523  Negative charged surface: 208.262  Volume: 366.375
  Hydrophobic surface: 518.956  Hydrophilic surface: 134.829
 
 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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Parent related molecule:


MMs00764148
CHEMBRIDGE-ZINC04164201