MMsINC Database Search


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MMsINC code: MMs03618719

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccccc1OCC)Cc1cccnc1

InChI:

InChI=1/C23H25N3O2S/c1-3-28-22-12-5-4-9-19(22)17-26(16-18-8-7-13-24-15-18)23(29)25-20-10-6-11-21(14-20)27-2/h4-15H,3,16-17H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.489 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -5.48141	SlogP: 5.4209	Reactive groups: 0

Topological Properties
Globularity: 0.116442	Sterimol/B1: 3.63932	Sterimol/B2: 4.9318	Sterimol/B3: 6.46416
Sterimol/B4: 7.52341	Sterimol/L: 16.795

Surface and Volume Properties
Accessible surface: 674.401	Positive charged surface: 450.64	Negative charged surface: 223.761	Volume: 399.5
Hydrophobic surface: 577.25	Hydrophilic surface: 97.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.