MMsINC Database Search


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MMsINC code: MMs00289142

Type: Ionized
Formula: C₁₈H₂₃N₂OS+

SMILES:

s1cccc1CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H22N2OS/c21-18(13-17-7-4-12-22-17)19-16-8-10-20(11-9-16)14-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0687 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.59293	SlogP: 1.92067	Reactive groups: 0

Topological Properties
Globularity: 0.0632509	Sterimol/B1: 3.17649	Sterimol/B2: 3.19793	Sterimol/B3: 4.36598
Sterimol/B4: 5.16485	Sterimol/L: 18.2954

Surface and Volume Properties
Accessible surface: 591.433	Positive charged surface: 377.677	Negative charged surface: 213.756	Volume: 321.875
Hydrophobic surface: 535.719	Hydrophilic surface: 55.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00289141
ASINEX-ZINC03613329