MMsINC Database Search


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MMsINC code: MMs03615347

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccc(OCC)cc1)Cc1cccnc1

InChI:

InChI=1/C23H25N3O2S/c1-3-28-21-11-9-18(10-12-21)16-26(17-19-6-5-13-24-15-19)23(29)25-20-7-4-8-22(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)=140.121 kcal/mol

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

Topological Properties
Globularity: 0.0839223	Sterimol/B1: 3.57433	Sterimol/B2: 3.74677	Sterimol/B3: 4.48262
Sterimol/B4: 9.90124	Sterimol/L: 18.6117

Surface and Volume Properties
Accessible surface: 701.771	Positive charged surface: 469.507	Negative charged surface: 232.263	Volume: 399.5
Hydrophobic surface: 592.593	Hydrophilic surface: 109.178

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.