MMsINC Database Search


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MMsINC code: MMs02353820

Type: Neutral
Formula: C₁₉H₂₂N₂S

SMILES:

S=C(N1CCN(CC1)c1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C19H22N2S/c1-16-7-5-6-10-18(16)20-11-13-21(14-12-20)19(22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.838 kcal/mol

Physical Properties
Molecular Weight: 310.465 g/mol	logS: -4.98945	SlogP: 3.68709	Reactive groups: 0

Topological Properties
Globularity: 0.0560397	Sterimol/B1: 1.969	Sterimol/B2: 3.3085	Sterimol/B3: 4.31074
Sterimol/B4: 6.83643	Sterimol/L: 17.5227

Surface and Volume Properties
Accessible surface: 568.599	Positive charged surface: 359.103	Negative charged surface: 209.496	Volume: 319.125
Hydrophobic surface: 513.714	Hydrophilic surface: 54.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.