MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01354645

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-15-10-12-16(13-11-15)22-20(26)23-19-14-18(21(2,3)4)24-25(19)17-8-6-5-7-9-17/h5-14H,1-4H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.991 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.10984	SlogP: 5.12222	Reactive groups: 0

Topological Properties
Globularity: 0.046717	Sterimol/B1: 3.0585	Sterimol/B2: 4.00696	Sterimol/B3: 5.43241
Sterimol/B4: 8.00977	Sterimol/L: 16.4014

Surface and Volume Properties
Accessible surface: 652.367	Positive charged surface: 387.813	Negative charged surface: 264.554	Volume: 353.125
Hydrophobic surface: 549.844	Hydrophilic surface: 102.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.