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MMsINC code: MMs01212466

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.604 kcal/mol

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

Topological Properties
Globularity: 0.157017	Sterimol/B1: 3.17278	Sterimol/B2: 4.28279	Sterimol/B3: 6.48802
Sterimol/B4: 8.27427	Sterimol/L: 15.6971

Surface and Volume Properties
Accessible surface: 648.4	Positive charged surface: 461.458	Negative charged surface: 186.942	Volume: 379
Hydrophobic surface: 536.352	Hydrophilic surface: 112.048

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

MMs01212467
COMGENEX-ZINC06833196