MMsINC Database Search


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

MMsINC code: MMs00315743

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O1C2=CC(=N)c3c(C2=Nc2c1cc(N(CC)CC)cc2)cccc3

InChI:

InChI=1/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1393 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.93556	SlogP: 4.31137	Reactive groups: 0

Topological Properties
Globularity: 0.0271348	Sterimol/B1: 2.12806	Sterimol/B2: 2.98033	Sterimol/B3: 4.4053
Sterimol/B4: 6.69313	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 560.801	Positive charged surface: 358.621	Negative charged surface: 202.18	Volume: 313.75
Hydrophobic surface: 437.26	Hydrophilic surface: 123.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.