MMsINC Database Search


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MMsINC code: MMs01603526

Type: Neutral
Formula: C₂₄H₂₆N₂S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H26N2S/c1-17(2)19-13-15-23(16-14-19)26-24(27)25-18(3)20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-18H,1-3H3,(H2,25,26,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.202 kcal/mol

Physical Properties
Molecular Weight: 374.552 g/mol	logS: -8.67068	SlogP: 6.6201	Reactive groups: 0

Topological Properties
Globularity: 0.0391009	Sterimol/B1: 2.9639	Sterimol/B2: 3.10051	Sterimol/B3: 4.45204
Sterimol/B4: 6.01419	Sterimol/L: 22.3828

Surface and Volume Properties
Accessible surface: 685.402	Positive charged surface: 387.092	Negative charged surface: 287.277	Volume: 389.625
Hydrophobic surface: 549.27	Hydrophilic surface: 136.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.