MMsINC Database Search


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MMsINC code: MMs01720992

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

s1cc(nc1-c1ccccc1OC)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H22N4OS/c1-25-18-7-3-2-6-17(18)20-22-16(15-26-20)14-23-10-12-24(13-11-23)19-8-4-5-9-21-19/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.785 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -3.93863	SlogP: 3.8023	Reactive groups: 0

Topological Properties
Globularity: 0.119528	Sterimol/B1: 2.24091	Sterimol/B2: 4.26784	Sterimol/B3: 5.13592
Sterimol/B4: 6.84086	Sterimol/L: 17.8594

Surface and Volume Properties
Accessible surface: 644.743	Positive charged surface: 464.091	Negative charged surface: 180.652	Volume: 356
Hydrophobic surface: 601.321	Hydrophilic surface: 43.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01720993
ENAMINE-ZINC07016501