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MMsINC code: MMs01067003

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H29N3O2S/c1-5-16-8-6-7-14(2)18(16)21-19(25)17-13-26-20(23(17)15(3)24)9-11-22(4)12-10-20/h6-8,17H,5,9-13H2,1-4H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=320.233 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.14402	SlogP: 2.88169	Reactive groups: 0

Topological Properties
Globularity: 0.161457	Sterimol/B1: 2.27551	Sterimol/B2: 3.81618	Sterimol/B3: 4.5923
Sterimol/B4: 7.77638	Sterimol/L: 15.0737

Surface and Volume Properties
Accessible surface: 580.042	Positive charged surface: 426.223	Negative charged surface: 153.819	Volume: 359.375
Hydrophobic surface: 506.951	Hydrophilic surface: 73.091

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

MMs01067004
CHEMDIV-ZINC06943397