MMsINC Database Search


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MMsINC code: MMs01027108

Type: Ionized
Formula: C₂₀H₂₄N₃OS+

SMILES:

S(c1c2c([nH]c1C(=O)NCC[NH+](C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3OS/c1-14-8-10-15(11-9-14)25-19-16-6-4-5-7-17(16)22-18(19)20(24)21-12-13-23(2)3/h4-11,22H,12-13H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.516 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -5.16651	SlogP: 2.50182	Reactive groups: 0

Topological Properties
Globularity: 0.0809055	Sterimol/B1: 2.24918	Sterimol/B2: 2.40567	Sterimol/B3: 5.48617
Sterimol/B4: 11.3584	Sterimol/L: 15.2676

Surface and Volume Properties
Accessible surface: 648.885	Positive charged surface: 439.515	Negative charged surface: 205.668	Volume: 360
Hydrophobic surface: 535.493	Hydrophilic surface: 113.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01027107
CHEMDIV-ZINC06798749