MMsINC Database Search


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MMsINC code: MMs03720625

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1nc(OC)ncc1\C=C\C(=O)NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N4O3/c1-22(2)15-8-5-13(6-9-15)11-19-16(23)10-7-14-12-20-18(25-4)21-17(14)24-3/h5-10,12H,11H2,1-4H3,(H,19,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3004 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.64876	SlogP: 2.1558	Reactive groups: 0

Topological Properties
Globularity: 0.0349054	Sterimol/B1: 2.35786	Sterimol/B2: 4.52849	Sterimol/B3: 4.88906
Sterimol/B4: 6.27028	Sterimol/L: 19.1435

Surface and Volume Properties
Accessible surface: 655.167	Positive charged surface: 520.065	Negative charged surface: 135.101	Volume: 339.625
Hydrophobic surface: 547.673	Hydrophilic surface: 107.494

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.