MMsINC Database Search


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MMsINC code: MMs03106727

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(ncc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H24N4O2/c1-25(2)17-8-5-15(6-9-17)21-22-12-11-20(24-21)23-14-16-7-10-18(26-3)13-19(16)27-4/h5-13H,14H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7735 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.87719	SlogP: 4.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0670138	Sterimol/B1: 3.79399	Sterimol/B2: 4.13402	Sterimol/B3: 5.6893
Sterimol/B4: 6.83843	Sterimol/L: 20.337

Surface and Volume Properties
Accessible surface: 681.849	Positive charged surface: 535.888	Negative charged surface: 140.65	Volume: 366
Hydrophobic surface: 616.729	Hydrophilic surface: 65.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.