MMsINC Database Search


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MMsINC code: MMs03227324

Type: Neutral
Formula: C₁₈H₂₂N₄S

SMILES:

S=C(Nc1cc(cc(c1)C)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4S/c1-14-11-15(2)13-16(12-14)20-18(23)22-9-7-21(8-10-22)17-5-3-4-6-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.491 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -4.64733	SlogP: 3.21744	Reactive groups: 0

Topological Properties
Globularity: 0.0546813	Sterimol/B1: 2.00727	Sterimol/B2: 2.46062	Sterimol/B3: 5.13648
Sterimol/B4: 6.99103	Sterimol/L: 18.1045

Surface and Volume Properties
Accessible surface: 593.61	Positive charged surface: 403.102	Negative charged surface: 190.508	Volume: 324
Hydrophobic surface: 514.836	Hydrophilic surface: 78.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.