MMsINC Database Search


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

MMsINC code: MMs00585496

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O3/c1-26-19-9-5-8-18(14-19)21(25)23-22-20(24)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-14H,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.771 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.06016	SlogP: 3.437	Reactive groups: 0

Topological Properties
Globularity: 0.00105002	Sterimol/B1: 2.37424	Sterimol/B2: 2.37488	Sterimol/B3: 3.10638
Sterimol/B4: 5.63358	Sterimol/L: 22.2113

Surface and Volume Properties
Accessible surface: 627.695	Positive charged surface: 336.733	Negative charged surface: 279.315	Volume: 337
Hydrophobic surface: 522.433	Hydrophilic surface: 105.262

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.