MMsINC Database Search


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MMsINC code: MMs01211676

Type: Neutral
Formula: C₁₉H₂₆N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C19H26N4OS/c1-13(2)11-20-18(24)16-8-6-15(7-9-16)12-25-19-21-14(3)10-17(22-19)23(4)5/h6-10,13H,11-12H2,1-5H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9164 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -5.10772	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.039395	Sterimol/B1: 2.05991	Sterimol/B2: 3.5202	Sterimol/B3: 5.20201
Sterimol/B4: 8.07479	Sterimol/L: 21.2557

Surface and Volume Properties
Accessible surface: 689.107	Positive charged surface: 483.614	Negative charged surface: 205.493	Volume: 359.5
Hydrophobic surface: 543.946	Hydrophilic surface: 145.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.