MMsINC Database Search


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MMsINC code: MMs01211564

Type: Neutral
Formula: C₁₉H₂₆N₄OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCC)c1nc(cc(n1)N(CCC)C)C

InChI:

InChI=1/C19H26N4OS/c1-5-10-23(4)17-11-14(3)21-19(22-17)25-13-15-8-7-9-16(12-15)18(24)20-6-2/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5305 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -5.23316	SlogP: 3.93962	Reactive groups: 0

Topological Properties
Globularity: 0.055462	Sterimol/B1: 2.98666	Sterimol/B2: 3.53512	Sterimol/B3: 5.52906
Sterimol/B4: 6.0031	Sterimol/L: 21.4969

Surface and Volume Properties
Accessible surface: 693.318	Positive charged surface: 482.229	Negative charged surface: 211.089	Volume: 364.375
Hydrophobic surface: 534.526	Hydrophilic surface: 158.792

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.