MMsINC Database Search


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MMsINC code: MMs00404942

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

s1cccc1CNC(=O)CN1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H23N3O2S/c1-15(23)16-4-6-17(7-5-16)22-10-8-21(9-11-22)14-19(24)20-13-18-3-2-12-25-18/h2-7,12H,8-11,13-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.342 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -3.41843	SlogP: 2.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0283494	Sterimol/B1: 2.75044	Sterimol/B2: 3.97711	Sterimol/B3: 4.32583
Sterimol/B4: 4.44871	Sterimol/L: 21.9783

Surface and Volume Properties
Accessible surface: 643.761	Positive charged surface: 404.232	Negative charged surface: 239.529	Volume: 347.5
Hydrophobic surface: 540.617	Hydrophilic surface: 103.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00404943
ASINEX-ZINC04927224