MMsINC Database Search


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MMsINC code: MMs01682800

Type: Tautomer
Formula: C₁₇H₂₂N₂S

SMILES:

s1cccc1CNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C17H22N2S/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-7,12,16,18H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9203 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -3.15022	SlogP: 4.0351	Reactive groups: 0

Topological Properties
Globularity: 0.0665476	Sterimol/B1: 2.55488	Sterimol/B2: 3.46099	Sterimol/B3: 3.87868
Sterimol/B4: 6.37536	Sterimol/L: 17.0411

Surface and Volume Properties
Accessible surface: 563.331	Positive charged surface: 350.945	Negative charged surface: 212.386	Volume: 298.625
Hydrophobic surface: 539.37	Hydrophilic surface: 23.961

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

search links for this molecule:

Parent related molecule:

MMs01682799
ENAMINE-ZINC06600478