MMsINC Database Search


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MMsINC code: MMs02640073

Type: Neutral
Formula: C₁₉H₂₉N₃OS

SMILES:

S=C1NC(CC(N1CCC(=O)N(Cc1ccccc1)CC)C)(C)C

InChI:

InChI=1/C19H29N3OS/c1-5-21(14-16-9-7-6-8-10-16)17(23)11-12-22-15(2)13-19(3,4)20-18(22)24/h6-10,15H,5,11-14H2,1-4H3,(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8275 kcal/mol

Physical Properties
Molecular Weight: 347.527 g/mol	logS: -4.32777	SlogP: 3.4389	Reactive groups: 0

Topological Properties
Globularity: 0.095177	Sterimol/B1: 2.01363	Sterimol/B2: 3.36763	Sterimol/B3: 4.42972
Sterimol/B4: 8.20364	Sterimol/L: 16.1038

Surface and Volume Properties
Accessible surface: 616.616	Positive charged surface: 387.314	Negative charged surface: 229.301	Volume: 361.375
Hydrophobic surface: 441.959	Hydrophilic surface: 174.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.