MMsINC Database Search


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MMsINC code: MMs02930896

Type: Neutral
Formula: C₁₉H₂₄N₆S

SMILES:

S=C(Nc1c(n(nc1C)Cc1ccccc1C)C)NCc1n(ncc1)C

InChI:

InChI=1/C19H24N6S/c1-13-7-5-6-8-16(13)12-25-15(3)18(14(2)23-25)22-19(26)20-11-17-9-10-21-24(17)4/h5-10H,11-12H2,1-4H3,(H2,20,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6613 kcal/mol

Physical Properties
Molecular Weight: 368.509 g/mol	logS: -4.09435	SlogP: 3.96876	Reactive groups: 0

Topological Properties
Globularity: 0.0588645	Sterimol/B1: 3.37931	Sterimol/B2: 3.87242	Sterimol/B3: 4.46667
Sterimol/B4: 6.41016	Sterimol/L: 17.9071

Surface and Volume Properties
Accessible surface: 650.733	Positive charged surface: 428.545	Negative charged surface: 222.189	Volume: 363.625
Hydrophobic surface: 528.616	Hydrophilic surface: 122.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.