MMsINC Database Search


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MMsINC code: MMs01133379

Type: Neutral
Formula: C₁₉H₂₆N₄OS

SMILES:

s1nc(nc1N1CCCC1C(=O)NCCC(C)C)Cc1ccccc1

InChI:

InChI=1/C19H26N4OS/c1-14(2)10-11-20-18(24)16-9-6-12-23(16)19-21-17(22-25-19)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.816 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -5.16962	SlogP: 3.25997	Reactive groups: 0

Topological Properties
Globularity: 0.0677963	Sterimol/B1: 3.57881	Sterimol/B2: 4.15133	Sterimol/B3: 4.83514
Sterimol/B4: 8.32095	Sterimol/L: 17.114

Surface and Volume Properties
Accessible surface: 668.141	Positive charged surface: 479.966	Negative charged surface: 188.176	Volume: 357.625
Hydrophobic surface: 551.352	Hydrophilic surface: 116.789

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.