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MMsINC code: MMs01212470

Type: Neutral
Formula: C₂₀H₃₁N₃O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NCCN(C)C)C1c1ccccc1C

InChI:

InChI=1/C20H31N3O2S/c1-14(2)12-17(19(25)21-10-11-22(4)5)23-18(24)13-26-20(23)16-9-7-6-8-15(16)3/h6-9,14,17,20H,10-13H2,1-5H3,(H,21,25)/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.868 kcal/mol

Physical Properties
Molecular Weight: 377.553 g/mol	logS: -4.55027	SlogP: 2.75702	Reactive groups: 0

Topological Properties
Globularity: 0.232438	Sterimol/B1: 2.41131	Sterimol/B2: 4.28014	Sterimol/B3: 6.01677
Sterimol/B4: 10.1416	Sterimol/L: 14.882

Surface and Volume Properties
Accessible surface: 646.892	Positive charged surface: 467.591	Negative charged surface: 179.301	Volume: 376.75
Hydrophobic surface: 535.277	Hydrophilic surface: 111.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01212471
COMGENEX-ZINC06833199