MMsINC Database Search


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MMsINC code: MMs01382445

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1ccccc1OCCC

InChI:

InChI=1/C19H21N3OS/c1-2-11-23-15-9-5-4-8-14(15)22-18-17-13-7-3-6-10-16(13)24-19(17)21-12-20-18/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5846 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -6.15242	SlogP: 5.10244	Reactive groups: 0

Topological Properties
Globularity: 0.0454135	Sterimol/B1: 2.45375	Sterimol/B2: 2.53574	Sterimol/B3: 3.903
Sterimol/B4: 9.88368	Sterimol/L: 13.7831

Surface and Volume Properties
Accessible surface: 592.056	Positive charged surface: 402.661	Negative charged surface: 183.694	Volume: 326.25
Hydrophobic surface: 498.539	Hydrophilic surface: 93.517

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.