MMsINC Database Search


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

MMsINC code: MMs01483695

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C20H18N2O3/c1-22-13-7-12-18(22)20(24)25-14-19(23)21-17-11-6-5-10-16(17)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2082 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.67957	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0274181	Sterimol/B1: 2.58951	Sterimol/B2: 3.73717	Sterimol/B3: 4.55443
Sterimol/B4: 7.06406	Sterimol/L: 17.4395

Surface and Volume Properties
Accessible surface: 608.806	Positive charged surface: 358.902	Negative charged surface: 245.967	Volume: 325
Hydrophobic surface: 518.475	Hydrophilic surface: 90.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.