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MMsINC code: MMs01032915

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCCN(C)C1CCCCC1

InChI:

InChI=1/C20H29N3O2S/c1-22(16-7-3-2-4-8-16)13-12-21-19(24)15-23-17-9-5-6-10-18(17)26-14-11-20(23)25/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.215 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.07474	SlogP: 2.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0629836	Sterimol/B1: 2.98338	Sterimol/B2: 3.30847	Sterimol/B3: 4.9003
Sterimol/B4: 6.72659	Sterimol/L: 18.2384

Surface and Volume Properties
Accessible surface: 653.859	Positive charged surface: 478.76	Negative charged surface: 175.099	Volume: 370.125
Hydrophobic surface: 553.077	Hydrophilic surface: 100.782

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

MMs01032916
CHEMDIV-ZINC06805656