MMsINC Database Search


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MMsINC code: MMs03074566

Type: Neutral
Formula: C₂₃H₂₄N₄S

SMILES:

S=C(Nc1ccc(cc1)C)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C23H24N4S/c1-15-8-10-18(11-9-15)26-23(28)24-12-13-27-20-7-5-4-6-19(20)21-16(2)14-17(3)25-22(21)27/h4-11,14H,12-13H2,1-3H3,(H2,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.572 kcal/mol

Physical Properties
Molecular Weight: 388.539 g/mol	logS: -8.18247	SlogP: 5.36776	Reactive groups: 0

Topological Properties
Globularity: 0.0563472	Sterimol/B1: 2.48587	Sterimol/B2: 5.22987	Sterimol/B3: 5.68456
Sterimol/B4: 7.06508	Sterimol/L: 19.3053

Surface and Volume Properties
Accessible surface: 691.583	Positive charged surface: 412.913	Negative charged surface: 267.748	Volume: 387.25
Hydrophobic surface: 598.867	Hydrophilic surface: 92.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.