MMsINC Database Search


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

MMsINC code: MMs01866036

Type: Ionized
Formula: C₂₂H₁₉N₄O₃-

SMILES:

O=C(N1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C22H20N4O3/c27-19(10-11-20(28)29)25-12-14-26(15-13-25)22-23-18-9-5-4-8-17(18)21(24-22)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,28,29)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9562 kcal/mol

Physical Properties
Molecular Weight: 387.419 g/mol	logS: -6.03628	SlogP: 1.2515	Reactive groups: 0

Topological Properties
Globularity: 0.060008	Sterimol/B1: 2.46226	Sterimol/B2: 3.49212	Sterimol/B3: 4.43921
Sterimol/B4: 10.0516	Sterimol/L: 16.6648

Surface and Volume Properties
Accessible surface: 664.866	Positive charged surface: 388.55	Negative charged surface: 271.493	Volume: 366.125
Hydrophobic surface: 483.632	Hydrophilic surface: 181.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01866035
IBS-ZINC02442634