MMsINC Database Search


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

MMsINC code: MMs01008395

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C=1N=C(Nc2c(N=1)cc(OC)cc2)c1ccncc1

InChI:

InChI=1/C21H18N4O2/c1-26-16-5-3-14(4-6-16)20-24-19-13-17(27-2)7-8-18(19)23-21(25-20)15-9-11-22-12-10-15/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.92 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.7206	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.041474	Sterimol/B1: 3.30119	Sterimol/B2: 3.46435	Sterimol/B3: 4.2121
Sterimol/B4: 8.53724	Sterimol/L: 17.4639

Surface and Volume Properties
Accessible surface: 627.875	Positive charged surface: 450.922	Negative charged surface: 176.952	Volume: 344.25
Hydrophobic surface: 554.181	Hydrophilic surface: 73.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.