MMsINC Database Search


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MMsINC code: MMs01024302

Type: Neutral
Formula: C₁₈H₂₅N₅OS

SMILES:

s1c(nnc1NC(=O)NCc1ccc(cc1)C)N(C)C1CCCCC1

InChI:

InChI=1/C18H25N5OS/c1-13-8-10-14(11-9-13)12-19-16(24)20-17-21-22-18(25-17)23(2)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6749 kcal/mol

Physical Properties
Molecular Weight: 359.498 g/mol	logS: -5.60851	SlogP: 4.20352	Reactive groups: 0

Topological Properties
Globularity: 0.032155	Sterimol/B1: 3.62442	Sterimol/B2: 3.62507	Sterimol/B3: 4.00555
Sterimol/B4: 4.0495	Sterimol/L: 21.9076

Surface and Volume Properties
Accessible surface: 662.388	Positive charged surface: 443.029	Negative charged surface: 219.36	Volume: 350.75
Hydrophobic surface: 537.688	Hydrophilic surface: 124.7

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.