MMsINC Database Search


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MMsINC code: MMs01138273

Type: Neutral
Formula: C₁₉H₂₆N₄OS

SMILES:

s1nc(nc1N1CCCC1C(=O)NCC(C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C19H26N4OS/c1-13(2)12-20-18(24)16-5-4-10-23(16)19-21-17(22-25-19)11-15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.216 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -4.81487	SlogP: 3.17829	Reactive groups: 0

Topological Properties
Globularity: 0.079787	Sterimol/B1: 2.22474	Sterimol/B2: 3.53603	Sterimol/B3: 5.87771
Sterimol/B4: 7.59337	Sterimol/L: 18.0973

Surface and Volume Properties
Accessible surface: 652.853	Positive charged surface: 466.832	Negative charged surface: 186.021	Volume: 353
Hydrophobic surface: 550.89	Hydrophilic surface: 101.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.