MMsINC Database Search


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MMsINC code: MMs00627557

Type: Neutral
Formula: C₁₇H₂₁N₅S

SMILES:

S=C(Nc1cc(cc(c1)C)C)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H21N5S/c1-13-10-14(2)12-15(11-13)20-17(23)22-8-6-21(7-9-22)16-18-4-3-5-19-16/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.388 kcal/mol

Physical Properties
Molecular Weight: 327.456 g/mol	logS: -5.09881	SlogP: 2.61244	Reactive groups: 0

Topological Properties
Globularity: 0.0555615	Sterimol/B1: 1.98988	Sterimol/B2: 2.55798	Sterimol/B3: 5.03169
Sterimol/B4: 6.99999	Sterimol/L: 18.0835

Surface and Volume Properties
Accessible surface: 589.719	Positive charged surface: 424.133	Negative charged surface: 165.586	Volume: 318.625
Hydrophobic surface: 499.436	Hydrophilic surface: 90.283

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.