MMsINC Database Search


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MMsINC code: MMs03184153

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)NCc1cc2cc(n(c2cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4894 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -4.96041	SlogP: 4.60752	Reactive groups: 0

Topological Properties
Globularity: 0.0357575	Sterimol/B1: 2.30107	Sterimol/B2: 3.11438	Sterimol/B3: 5.0555
Sterimol/B4: 5.57382	Sterimol/L: 20.1107

Surface and Volume Properties
Accessible surface: 628.665	Positive charged surface: 411.262	Negative charged surface: 211.257	Volume: 336.25
Hydrophobic surface: 517.104	Hydrophilic surface: 111.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.