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ASINEX-ZINC00779669

 MMsINC code: MMs00159491
Type: Ionized
Formula: C24H30N2O2+2
SMILES:   O1CC[NH+](CC1)Cc1c2c(cccc2)c(c2c1cccc2)C[NH+]1CCOCC1
InChI:   InChI=1/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.41772  SlogP: 1.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918032  Sterimol/B1: 2.42373  Sterimol/B2: 3.56103  Sterimol/B3: 4.25391
  Sterimol/B4: 9.87632  Sterimol/L: 17.1033 
 
 Surface and Volume Properties
  Accessible surface: 633.172  Positive charged surface: 476.8  Negative charged surface: 144.466  Volume: 393
  Hydrophobic surface: 573.393  Hydrophilic surface: 59.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00159490
ASINEX-ZINC00779669