MMsINC Database Search


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

MMsINC code: MMs00346715

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C21H18N2O4/c1-26-17-4-3-5-18(27-2)19(17)21(25)23-16-8-6-14(7-9-16)20(24)15-10-12-22-13-11-15/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.499 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.2703	SlogP: 3.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0283057	Sterimol/B1: 2.42673	Sterimol/B2: 2.68875	Sterimol/B3: 3.86277
Sterimol/B4: 9.3102	Sterimol/L: 18.7893

Surface and Volume Properties
Accessible surface: 637.036	Positive charged surface: 440.64	Negative charged surface: 196.396	Volume: 340.25
Hydrophobic surface: 540.171	Hydrophilic surface: 96.865

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.