ASINEX-ZINC01807683

MMsINC code: MMs00258147

• Type: Neutral
• Formula: C₂₂H₃₂N₃O₃+
• SMILES: OC=1c2c(N(CCC)C(=O)C=1C(=O)NCC[N+](CC=C)(CC)CC)cccc2
• InChI: InChI=1/C22H31N3O3/c1-5-14-24-18-12-10-9-11-17(18)20(26)19(22(24)28)21(27)23-13-16-25(7-3,8-4)15-6-2/h6,9-12H,2,5,7-8,13-16H2,1,3-4H3,(H-,23,26,27,28)/p+1

Potential Energy
Epot(MMFF94)=126.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -3.41258
• SlogP: 2.8711
• Reactive groups: 0

Topological Properties

• Globularity: 0.0384348
• Sterimol/B1: 2.33136
• Sterimol/B2: 3.59755
• Sterimol/B3: 3.70043
• Sterimol/B4: 9.09391
• Sterimol/L: 18.9359

Surface and Volume Properties

• Accessible surface: 676.51
• Positive charged surface: 441.311
• Negative charged surface: 235.199
• Volume: 398.25
• Hydrophobic surface: 456.029
• Hydrophilic surface: 220.481

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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