MMsINC Database Search


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

MMsINC code: MMs00081273

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7381 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.71081	SlogP: 2.28197	Reactive groups: 1

Topological Properties
Globularity: 0.0293687	Sterimol/B1: 2.87207	Sterimol/B2: 3.25611	Sterimol/B3: 4.00237
Sterimol/B4: 7.54827	Sterimol/L: 17.9931

Surface and Volume Properties
Accessible surface: 593.766	Positive charged surface: 363.677	Negative charged surface: 230.089	Volume: 328.875
Hydrophobic surface: 414.896	Hydrophilic surface: 178.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.