MMsINC Database Search


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MMsINC code: MMs00704354

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S=C(Nc1cccc(C)c1C)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C20H23N3OS/c1-13-5-4-6-18(14(13)2)23-20(25)21-10-9-15-12-22-19-8-7-16(24-3)11-17(15)19/h4-8,11-12,22H,9-10H2,1-3H3,(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.809 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -5.44887	SlogP: 4.32241	Reactive groups: 0

Topological Properties
Globularity: 0.0556011	Sterimol/B1: 3.9934	Sterimol/B2: 4.05941	Sterimol/B3: 4.4129
Sterimol/B4: 7.00168	Sterimol/L: 17.9441

Surface and Volume Properties
Accessible surface: 642.54	Positive charged surface: 412.814	Negative charged surface: 225.527	Volume: 351.625
Hydrophobic surface: 504.71	Hydrophilic surface: 137.83

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.