MMsINC Database Search


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MMsINC code: MMs01058676

Type: Neutral
Formula: C₂₀H₂₆N₄OS

SMILES:

S(C)c1nc(CC)c(cn1)C(=O)Nc1ccc(N2CCC(CC2)C)cc1

InChI:

InChI=1/C20H26N4OS/c1-4-18-17(13-21-20(23-18)26-3)19(25)22-15-5-7-16(8-6-15)24-11-9-14(2)10-12-24/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.83 kcal/mol

Physical Properties
Molecular Weight: 370.521 g/mol	logS: -5.59281	SlogP: 4.24947	Reactive groups: 0

Topological Properties
Globularity: 0.0334552	Sterimol/B1: 2.15878	Sterimol/B2: 2.51108	Sterimol/B3: 4.83475
Sterimol/B4: 7.42023	Sterimol/L: 21.0008

Surface and Volume Properties
Accessible surface: 661.358	Positive charged surface: 456.671	Negative charged surface: 204.687	Volume: 367.5
Hydrophobic surface: 518.961	Hydrophilic surface: 142.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.