MMsINC Database Search


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

MMsINC code: MMs03411253

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1ccccc1)C

InChI:

InChI=1/C20H18N4O/c1-3-24-18-15(10-7-13-21-18)20(25)23(2)17-12-11-16(22-19(17)24)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.181 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.18328	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.182496	Sterimol/B1: 2.49031	Sterimol/B2: 4.87659	Sterimol/B3: 5.89714
Sterimol/B4: 7.27951	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 559.76	Positive charged surface: 354.116	Negative charged surface: 200.896	Volume: 322.125
Hydrophobic surface: 482.479	Hydrophilic surface: 77.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.