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ASINEX-ZINC04909814

MMsINC code: MMs00403216

Type: Ionized
Formula: C₂₀H₂₆N₃O₂S+

SMILES:

s1cccc1CNC(=O)C[NH+]1CCC(NC(=O)c2cc(ccc2)C)CC1

InChI:

InChI=1/C20H25N3O2S/c1-15-4-2-5-16(12-15)20(25)22-17-7-9-23(10-8-17)14-19(24)21-13-18-6-3-11-26-18/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4648 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -4.17795	SlogP: 1.41642	Reactive groups: 0

Topological Properties
Globularity: 0.0266841	Sterimol/B1: 2.103	Sterimol/B2: 3.5254	Sterimol/B3: 3.63256
Sterimol/B4: 7.27436	Sterimol/L: 22.3486

Surface and Volume Properties
Accessible surface: 685.82	Positive charged surface: 435.886	Negative charged surface: 249.934	Volume: 368.875
Hydrophobic surface: 578.283	Hydrophilic surface: 107.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00403215
ASINEX-ZINC04909814