MMsINC Database Search


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

MMsINC code: MMs00187480

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H18N4O2/c1-14(27)23-17-12-8-16(9-13-17)22(28)24-18-10-6-15(7-11-18)21-25-19-4-2-3-5-20(19)26-21/h2-13H,1H3,(H,23,27)(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8457 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.66968	SlogP: 4.4406	Reactive groups: 0

Topological Properties
Globularity: 0.00775262	Sterimol/B1: 2.77503	Sterimol/B2: 3.11796	Sterimol/B3: 3.29955
Sterimol/B4: 4.74161	Sterimol/L: 23.0197

Surface and Volume Properties
Accessible surface: 655.676	Positive charged surface: 371.355	Negative charged surface: 284.321	Volume: 353.125
Hydrophobic surface: 529.829	Hydrophilic surface: 125.847

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.