MMsINC Database Search


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MMsINC code: MMs01551158

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

S=C(Nc1ccccc1OC)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4OS/c1-22-15-7-3-2-6-14(15)19-17(23)21-12-10-20(11-13-21)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.13 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -3.74987	SlogP: 2.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0504698	Sterimol/B1: 2.49382	Sterimol/B2: 3.40075	Sterimol/B3: 3.92526
Sterimol/B4: 7.21333	Sterimol/L: 17.3349

Surface and Volume Properties
Accessible surface: 579.069	Positive charged surface: 415.138	Negative charged surface: 163.931	Volume: 313.25
Hydrophobic surface: 498.776	Hydrophilic surface: 80.293

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.