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NCID-ZINC05539564

 MMsINC code: MMs02471256
Type: Ionized
Formula: C22H30N2O2+2
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(=O)\C=C/c1ccc(cc1)C)C[NH+](C)C
InChI:   InChI=1/C22H28N2O2/c1-16-6-8-17(9-7-16)10-11-21(25)18-12-19(14-23(2)3)22(26)20(13-18)15-24(4)5/h6-13,26H,14-15H2,1-5H3/p+2/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.7696  SlogP: 1.41852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725704  Sterimol/B1: 2.99746  Sterimol/B2: 4.64639  Sterimol/B3: 6.1208
  Sterimol/B4: 6.75864  Sterimol/L: 18.0722 
 
 Surface and Volume Properties
  Accessible surface: 691.318  Positive charged surface: 543.286  Negative charged surface: 148.031  Volume: 381.75
  Hydrophobic surface: 544.792  Hydrophilic surface: 146.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02471255
NCID-ZINC05539564