MMsINC Database Search


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MMsINC code: MMs02560424

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H21N3OS/c1-12(2)23-14-9-7-13(8-10-14)22-18-17-15-5-3-4-6-16(15)24-19(17)21-11-20-18/h7-12H,3-6H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7551 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -6.27786	SlogP: 5.10084	Reactive groups: 0

Topological Properties
Globularity: 0.0242296	Sterimol/B1: 2.21941	Sterimol/B2: 3.82725	Sterimol/B3: 4.64384
Sterimol/B4: 6.1961	Sterimol/L: 17.2917

Surface and Volume Properties
Accessible surface: 597.024	Positive charged surface: 394.083	Negative charged surface: 197.152	Volume: 327
Hydrophobic surface: 480.731	Hydrophilic surface: 116.293

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.