MMsINC Database Search


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MMsINC code: MMs01836747

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

s1cc(nc1NC1CCCCC1)-c1c2c(n(c1)C)cc(OC)cc2

InChI:

InChI=1/C19H23N3OS/c1-22-11-16(15-9-8-14(23-2)10-18(15)22)17-12-24-19(21-17)20-13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2306 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -4.75332	SlogP: 5.4142	Reactive groups: 0

Topological Properties
Globularity: 0.028259	Sterimol/B1: 2.43363	Sterimol/B2: 3.37062	Sterimol/B3: 3.55183
Sterimol/B4: 8.91439	Sterimol/L: 17.1231

Surface and Volume Properties
Accessible surface: 609.148	Positive charged surface: 428.94	Negative charged surface: 169.33	Volume: 335.875
Hydrophobic surface: 542.743	Hydrophilic surface: 66.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.