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ASINEX-ZINC04093455

 MMsINC code: MMs00302920
Type: Ionized
Formula: C19H27N2O3+
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(C[NH+]2CCOCC2)C1=O
InChI:   InChI=1/C19H26N2O3/c1-4-21(5-2)15-6-7-16-14(3)17(19(22)24-18(16)12-15)13-20-8-10-23-11-9-20/h6-7,12H,4-5,8-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -3.8578  SlogP: 1.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698281  Sterimol/B1: 2.61261  Sterimol/B2: 2.68753  Sterimol/B3: 5.07883
  Sterimol/B4: 6.27587  Sterimol/L: 17.0923 
 
 Surface and Volume Properties
  Accessible surface: 589.374  Positive charged surface: 449.384  Negative charged surface: 139.99  Volume: 340.25
  Hydrophobic surface: 456.881  Hydrophilic surface: 132.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00302919
ASINEX-ZINC04093455