MMsINC Database Search


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

MMsINC code: MMs01749014

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1ccccc1CCNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C20H20N4O2/c1-25-14-7-8-16-15(11-14)18-19(24-16)20(23-12-22-18)21-10-9-13-5-3-4-6-17(13)26-2/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0345 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.43097	SlogP: 3.78287	Reactive groups: 0

Topological Properties
Globularity: 0.0631466	Sterimol/B1: 3.73761	Sterimol/B2: 4.45974	Sterimol/B3: 4.61544
Sterimol/B4: 5.09561	Sterimol/L: 20.6442

Surface and Volume Properties
Accessible surface: 633.826	Positive charged surface: 456.537	Negative charged surface: 170.631	Volume: 338
Hydrophobic surface: 514.913	Hydrophilic surface: 118.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.