MMsINC Database Search


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MMsINC code: MMs00577132

Type: Neutral
Formula: C₂₀H₂₅N₅OS

SMILES:

S=C(NC1CC1)N1CCN(CC1)c1nc(nc(c1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H25N5OS/c1-14-21-18(15-3-7-17(26-2)8-4-15)13-19(22-14)24-9-11-25(12-10-24)20(27)23-16-5-6-16/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.882 kcal/mol

Physical Properties
Molecular Weight: 383.52 g/mol	logS: -5.02686	SlogP: 2.61952	Reactive groups: 0

Topological Properties
Globularity: 0.036999	Sterimol/B1: 2.10255	Sterimol/B2: 2.96284	Sterimol/B3: 4.84509
Sterimol/B4: 10.1904	Sterimol/L: 19.3005

Surface and Volume Properties
Accessible surface: 687.525	Positive charged surface: 470.055	Negative charged surface: 211.878	Volume: 375.5
Hydrophobic surface: 527.356	Hydrophilic surface: 160.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.