MMsINC Database Search


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MMsINC code: MMs03845896

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1cc(OC)ccc1)Cc1cccnc1

InChI:

InChI=1/C23H25N3O2S/c1-3-28-21-11-9-20(10-12-21)25-23(29)26(17-19-7-5-13-24-15-19)16-18-6-4-8-22(14-18)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)=141.073 kcal/mol

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

Topological Properties
Globularity: 0.065158	Sterimol/B1: 3.78321	Sterimol/B2: 3.90186	Sterimol/B3: 6.39805
Sterimol/B4: 9.81361	Sterimol/L: 17.4432

Surface and Volume Properties
Accessible surface: 702.871	Positive charged surface: 468.247	Negative charged surface: 234.624	Volume: 399.25
Hydrophobic surface: 591.47	Hydrophilic surface: 111.401

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.