MMsINC Database Search


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

MMsINC code: MMs00170304

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(N)ccc1)-c1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-22-16-12-24(15-10-6-9-14(21)11-15)18(13-7-4-3-5-8-13)17(16)19(25)23(2)20(22)26/h3-12H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5694 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.00307	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.0693141	Sterimol/B1: 1.98159	Sterimol/B2: 3.1663	Sterimol/B3: 3.48495
Sterimol/B4: 10.0591	Sterimol/L: 14.5958

Surface and Volume Properties
Accessible surface: 575.745	Positive charged surface: 393.437	Negative charged surface: 182.308	Volume: 328.5
Hydrophobic surface: 441.182	Hydrophilic surface: 134.563

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.