MMsINC Database Search


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MMsINC code: MMs02797127

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S=C(Nc1cc(OC)ccc1)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.872 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -5.33399	SlogP: 4.1479	Reactive groups: 0

Topological Properties
Globularity: 0.050239	Sterimol/B1: 2.80197	Sterimol/B2: 3.69501	Sterimol/B3: 5.22591
Sterimol/B4: 5.56397	Sterimol/L: 21.0989

Surface and Volume Properties
Accessible surface: 637.773	Positive charged surface: 416.698	Negative charged surface: 221.075	Volume: 350.75
Hydrophobic surface: 530.729	Hydrophilic surface: 107.044

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.