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CHEMDIV-ZINC04126049

 MMsINC code: MMs00928326
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CC)c1ccc(cc1C)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc(cc1)
C
InChI:   InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,22,29H,6,13-14H2,1-5H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.74808  SlogP: 2.52044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13409  Sterimol/B1: 2.1608  Sterimol/B2: 3.74272  Sterimol/B3: 7.5929
  Sterimol/B4: 8.01582  Sterimol/L: 18.4248 
 
 Surface and Volume Properties
  Accessible surface: 743.685  Positive charged surface: 535.495  Negative charged surface: 208.19  Volume: 432.25
  Hydrophobic surface: 561.956  Hydrophilic surface: 181.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00928320
CHEMDIV-ZINC04126049