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MMsINC code: MMs01114225

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(CC(=O)NC(C)C)c1ccc(cc1)\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C18H20N4O3/c1-13(2)21-17(23)12-25-16-5-3-14(4-6-16)11-20-22-18(24)15-7-9-19-10-8-15/h3-11,13H,12H2,1-2H3,(H,21,23)(H,22,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0586 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.15738	SlogP: 1.7489	Reactive groups: 0

Topological Properties
Globularity: 0.00999466	Sterimol/B1: 2.49848	Sterimol/B2: 2.78772	Sterimol/B3: 4.11074
Sterimol/B4: 6.79362	Sterimol/L: 22.0643

Surface and Volume Properties
Accessible surface: 658.141	Positive charged surface: 439.402	Negative charged surface: 218.739	Volume: 329.625
Hydrophobic surface: 466.68	Hydrophilic surface: 191.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.