MMsINC Database Search


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MMsINC code: MMs00126385

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S=C(NCc1ccccc1)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C19H21N3OS/c1-23-16-7-8-18-17(11-16)15(13-21-18)9-10-20-19(24)22-12-14-5-3-2-4-6-14/h2-8,11,13,21H,9-10,12H2,1H3,(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5856 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -4.75852	SlogP: 3.64967	Reactive groups: 1

Topological Properties
Globularity: 0.0283467	Sterimol/B1: 2.56449	Sterimol/B2: 3.23577	Sterimol/B3: 4.62496
Sterimol/B4: 8.61973	Sterimol/L: 18.9072

Surface and Volume Properties
Accessible surface: 644.635	Positive charged surface: 407.417	Negative charged surface: 232.117	Volume: 336.25
Hydrophobic surface: 487.346	Hydrophilic surface: 157.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.