MMsINC Database Search


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MMsINC code: MMs01402514

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S=C(N(Cc1ccccc1)C(C)C)NCc1ccccc1

InChI:

InChI=1/C18H22N2S/c1-15(2)20(14-17-11-7-4-8-12-17)18(21)19-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0127 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -5.14214	SlogP: 4.5045	Reactive groups: 0

Topological Properties
Globularity: 0.147733	Sterimol/B1: 2.20988	Sterimol/B2: 3.8427	Sterimol/B3: 5.11763
Sterimol/B4: 7.37059	Sterimol/L: 15.0196

Surface and Volume Properties
Accessible surface: 553.546	Positive charged surface: 317.316	Negative charged surface: 236.23	Volume: 312.375
Hydrophobic surface: 456.793	Hydrophilic surface: 96.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.