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MMsINC code: MMs00972283

Type: Neutral
Formula: C₂₁H₂₇N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCN(CCCC)CC)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C21H27N3O2S/c1-4-6-10-24(5-2)11-9-22-21(26)18-13-16-19(27-18)15-12-14(3)7-8-17(15)23-20(16)25/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4173 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -5.80057	SlogP: 4.14102	Reactive groups: 0

Topological Properties
Globularity: 0.0336579	Sterimol/B1: 2.78437	Sterimol/B2: 4.54941	Sterimol/B3: 5.25415
Sterimol/B4: 6.40511	Sterimol/L: 20.8589

Surface and Volume Properties
Accessible surface: 709.916	Positive charged surface: 449.462	Negative charged surface: 260.454	Volume: 380.75
Hydrophobic surface: 545.904	Hydrophilic surface: 164.012

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

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

MMs00972284
CHEMDIV-ZINC04950758