MMsINC Database Search


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MMsINC code: MMs00963526

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCC)Cc1ccccc1

InChI:

InChI=1/C19H22N2OS/c1-2-10-20-19(22)16-8-9-18-17(13-16)21(11-12-23-18)14-15-6-4-3-5-7-15/h3-9,13H,2,10-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.661 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -4.92554	SlogP: 4.2051	Reactive groups: 0

Topological Properties
Globularity: 0.0347521	Sterimol/B1: 3.11153	Sterimol/B2: 3.40979	Sterimol/B3: 3.56373
Sterimol/B4: 7.364	Sterimol/L: 18.5522

Surface and Volume Properties
Accessible surface: 603.961	Positive charged surface: 380.188	Negative charged surface: 223.773	Volume: 326
Hydrophobic surface: 489.289	Hydrophilic surface: 114.672

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.