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MMsINC code: MMs01067005

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H29N3O2S/c1-14(2)16-5-7-17(8-6-16)21-19(25)18-13-26-20(23(18)15(3)24)9-11-22(4)12-10-20/h5-8,14,18H,9-13H2,1-4H3,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.751 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.81222	SlogP: 3.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0685415	Sterimol/B1: 2.57153	Sterimol/B2: 3.50679	Sterimol/B3: 4.17559
Sterimol/B4: 7.52735	Sterimol/L: 17.5355

Surface and Volume Properties
Accessible surface: 619.429	Positive charged surface: 458.12	Negative charged surface: 161.308	Volume: 362.75
Hydrophobic surface: 510.869	Hydrophilic surface: 108.56

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

MMs01067006
CHEMDIV-ZINC06943404