MMsINC Database Search


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MMsINC code: MMs00174793

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H23N3O2S/c1-2-4-18(23)20-15-6-8-16(9-7-15)21-10-12-22(13-11-21)19(24)17-5-3-14-25-17/h3,5-9,14H,2,4,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.145 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.02872	SlogP: 3.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0365941	Sterimol/B1: 3.6007	Sterimol/B2: 3.60098	Sterimol/B3: 4.26473
Sterimol/B4: 5.25883	Sterimol/L: 20.2226

Surface and Volume Properties
Accessible surface: 631.306	Positive charged surface: 404.243	Negative charged surface: 227.063	Volume: 342.875
Hydrophobic surface: 518.541	Hydrophilic surface: 112.765

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

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Ions/Tautomers related molecules: no related molecules available.