MMsINC Database Search


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MMsINC code: MMs03699657

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

s1c2c(cc1C(=O)N1CCN(CC1)c1ncccc1NCC)cccc2

InChI:

InChI=1/C20H22N4OS/c1-2-21-16-7-5-9-22-19(16)23-10-12-24(13-11-23)20(25)18-14-15-6-3-4-8-17(15)26-18/h3-9,14,21H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.161 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.12575	SlogP: 3.6905	Reactive groups: 0

Topological Properties
Globularity: 0.105753	Sterimol/B1: 1.969	Sterimol/B2: 3.78786	Sterimol/B3: 5.31552
Sterimol/B4: 8.58766	Sterimol/L: 17.7201

Surface and Volume Properties
Accessible surface: 636.74	Positive charged surface: 428.336	Negative charged surface: 203.943	Volume: 351.125
Hydrophobic surface: 551.746	Hydrophilic surface: 84.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.