MMsINC Database Search


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MMsINC code: MMs03011061

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

S=C1N(c2c(N1CN1CC(OC(C1)C)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H25N3OS/c1-15-7-6-8-18(11-15)24-20-10-5-4-9-19(20)23(21(24)26)14-22-12-16(2)25-17(3)13-22/h4-11,16-17H,12-14H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.352 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -5.93216	SlogP: 4.30472	Reactive groups: 0

Topological Properties
Globularity: 0.0923692	Sterimol/B1: 3.14764	Sterimol/B2: 4.33785	Sterimol/B3: 4.76294
Sterimol/B4: 7.01601	Sterimol/L: 16.0791

Surface and Volume Properties
Accessible surface: 623.847	Positive charged surface: 397.486	Negative charged surface: 226.361	Volume: 366.375
Hydrophobic surface: 519.22	Hydrophilic surface: 104.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.