MMsINC Database Search


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MMsINC code: MMs00563029

Type: Neutral
Formula: C₁₉H₂₆N₂S

SMILES:

S=C(Nc1c(cccc1C)C)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H26N2S/c1-12-4-3-5-13(2)17(12)20-18(22)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16H,6-11H2,1-2H3,(H2,20,21,22)/t14-,15+,16-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.22 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -5.79225	SlogP: 4.55864	Reactive groups: 0

Topological Properties
Globularity: 0.111155	Sterimol/B1: 2.37437	Sterimol/B2: 2.9845	Sterimol/B3: 4.92235
Sterimol/B4: 6.78712	Sterimol/L: 14.6746

Surface and Volume Properties
Accessible surface: 534.568	Positive charged surface: 375.898	Negative charged surface: 158.67	Volume: 313.25
Hydrophobic surface: 485.862	Hydrophilic surface: 48.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.