MMsINC Database Search


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MMsINC code: MMs03197261

Type: Neutral
Formula: C₁₈H₂₄N₂S

SMILES:

S=C(Nc1ccc(cc1)C12CC3CC(C1)CC(C2)C3)NC

InChI:

InChI=1/C18H24N2S/c1-19-17(21)20-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)/t12-,13+,14-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.057 kcal/mol

Physical Properties
Molecular Weight: 300.47 g/mol	logS: -7.44961	SlogP: 4.0706	Reactive groups: 0

Topological Properties
Globularity: 0.0755763	Sterimol/B1: 3.23338	Sterimol/B2: 3.52491	Sterimol/B3: 4.2488
Sterimol/B4: 4.98547	Sterimol/L: 16.5196

Surface and Volume Properties
Accessible surface: 525.718	Positive charged surface: 394.747	Negative charged surface: 130.972	Volume: 299.875
Hydrophobic surface: 428.685	Hydrophilic surface: 97.033

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.