MMsINC Database Search


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

MMsINC code: MMs00838781

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H20N4O/c24-19-16-8-4-5-9-17(16)20-18(21-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.835 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.95993	SlogP: 2.2822	Reactive groups: 0

Topological Properties
Globularity: 0.0542335	Sterimol/B1: 3.29351	Sterimol/B2: 3.73633	Sterimol/B3: 3.85142
Sterimol/B4: 6.20556	Sterimol/L: 16.6122

Surface and Volume Properties
Accessible surface: 566.044	Positive charged surface: 369.162	Negative charged surface: 196.881	Volume: 313
Hydrophobic surface: 472.845	Hydrophilic surface: 93.199

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00838782
CHEMDIV-ZINC00202164