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MMsINC code: MMs01047357

Type: Neutral
Formula: C₁₇H₂₅N₃O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C17H25N3O2S/c1-13-12-20(14-6-4-5-7-15(14)23-13)17(22)9-8-16(21)18-10-11-19(2)3/h4-7,13H,8-12H2,1-3H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1295 kcal/mol

Physical Properties
Molecular Weight: 335.472 g/mol	logS: -2.81273	SlogP: 1.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0174384	Sterimol/B1: 2.00904	Sterimol/B2: 3.10774	Sterimol/B3: 3.1338
Sterimol/B4: 9.19941	Sterimol/L: 19.3664

Surface and Volume Properties
Accessible surface: 622.942	Positive charged surface: 461.71	Negative charged surface: 161.232	Volume: 329.625
Hydrophobic surface: 499.216	Hydrophilic surface: 123.726

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

MMs01047358
CHEMDIV-ZINC06857581