MMsINC Database Search


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MMsINC code: MMs02521425

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCCN(CC)c1ccccc1

InChI:

InChI=1/C18H20N4OS/c1-2-21(14-8-4-3-5-9-14)12-7-13-22-17(23)15-10-6-11-19-16(15)20-18(22)24/h3-6,8-11H,2,7,12-13H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3454 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.37072	SlogP: 3.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0698495	Sterimol/B1: 3.14682	Sterimol/B2: 3.37335	Sterimol/B3: 3.83161
Sterimol/B4: 8.10046	Sterimol/L: 15.8698

Surface and Volume Properties
Accessible surface: 596.005	Positive charged surface: 360.673	Negative charged surface: 235.332	Volume: 329.5
Hydrophobic surface: 418.778	Hydrophilic surface: 177.227

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.