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CHEMBLOCK-ZINC04625513

 MMsINC code: MMs00565343
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCN2CC[NH2+]CC2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O3/c1-17-7-9-18(10-8-17)21-20(22(28)19-5-3-2-4-6-19)23(29)24(30)27(21)16-15-26-13-11-25-12-14-26/h2-10,21,25,28H,11-16H2,1H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.1258  SlogP: 1.39122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167819  Sterimol/B1: 2.23655  Sterimol/B2: 4.09685  Sterimol/B3: 6.19621
  Sterimol/B4: 9.47466  Sterimol/L: 16.4965 
 
 Surface and Volume Properties
  Accessible surface: 686.857  Positive charged surface: 491.088  Negative charged surface: 195.77  Volume: 407.75
  Hydrophobic surface: 513.604  Hydrophilic surface: 173.253
 
 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:


MMs00565334
CHEMBLOCK-ZINC04625513