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ASINEX-ZINC05019146

 MMsINC code: MMs00437580
Type: Ionized
Formula: C18H30N2O3+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]Cc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C18H28N2O3/c1-3-11-23-17-6-5-16(14-18(17)21-2)15-19-7-4-8-20-9-12-22-13-10-20/h3,5-6,14,19H,1,4,7-13,15H2,2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -2.06473  SlogP: -0.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527834  Sterimol/B1: 2.00213  Sterimol/B2: 2.34474  Sterimol/B3: 5.55229
  Sterimol/B4: 7.80723  Sterimol/L: 21.3933 
 
 Surface and Volume Properties
  Accessible surface: 670.246  Positive charged surface: 549.003  Negative charged surface: 121.243  Volume: 344.375
  Hydrophobic surface: 528.861  Hydrophilic surface: 141.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00437579
ASINEX-ZINC05019146