MMsINC Database Search


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MMsINC code: MMs02709862

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

o1c(ccc1N(CC)CC)\C=N\NC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H22N4O3/c1-4-22(5-2)17-10-9-16(25-17)12-19-21-18(24)14-7-6-8-15(11-14)20-13(3)23/h6-12H,4-5H2,1-3H3,(H,20,23)(H,21,24)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3149 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -4.39226	SlogP: 2.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0187592	Sterimol/B1: 2.06371	Sterimol/B2: 2.47853	Sterimol/B3: 4.6283
Sterimol/B4: 7.84365	Sterimol/L: 19.9259

Surface and Volume Properties
Accessible surface: 658.622	Positive charged surface: 425.961	Negative charged surface: 232.661	Volume: 337.125
Hydrophobic surface: 456.728	Hydrophilic surface: 201.894

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.