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MMsINC code: MMs00978433

Type: Neutral
Formula: C₂₀H₂₈N₄O₂S

SMILES:

S(CC(=O)NCCCN1CCN(CC1)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H28N4O2S/c1-22-10-12-24(13-11-22)9-5-8-21-19(25)15-27-18-14-20(26)23(2)17-7-4-3-6-16(17)18/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.122 kcal/mol

Physical Properties
Molecular Weight: 388.536 g/mol	logS: -3.48559	SlogP: 1.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0118555	Sterimol/B1: 2.30491	Sterimol/B2: 2.86844	Sterimol/B3: 3.4746
Sterimol/B4: 7.53271	Sterimol/L: 22.7844

Surface and Volume Properties
Accessible surface: 692.655	Positive charged surface: 526.792	Negative charged surface: 165.863	Volume: 379.75
Hydrophobic surface: 567.168	Hydrophilic surface: 125.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00978434
CHEMDIV-ZINC05007872