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COMGENEX-ZINC04755010

 MMsINC code: MMs01158134
Type: Neutral
Formula: C21H24N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)C)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C21H23N3O3/c1-13(2)23-21(25)10-16(15-4-5-18-19(9-15)27-12-26-18)17-11-22-20-8-14(3)6-7-24(17)20/h4-9,11,13,16H,10,12H2,1-3H3,(H,23,25)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -3.41615  SlogP: 2.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112859  Sterimol/B1: 2.76444  Sterimol/B2: 4.26724  Sterimol/B3: 5.6497
  Sterimol/B4: 7.88565  Sterimol/L: 17.2433 
 
 Surface and Volume Properties
  Accessible surface: 645.093  Positive charged surface: 468.252  Negative charged surface: 176.842  Volume: 363.75
  Hydrophobic surface: 450.268  Hydrophilic surface: 194.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01158135
COMGENEX-ZINC04755010