MMsINC Database Search


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

MMsINC code: MMs02209301

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O=C1N(c2c3c1ccc(NC(=O)c1ccc(cc1)C(=O)C)c3ccc2)CC

InChI:

InChI=1/C22H18N2O3/c1-3-24-19-6-4-5-16-18(12-11-17(20(16)19)22(24)27)23-21(26)15-9-7-14(8-10-15)13(2)25/h4-12H,3H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.803 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.09073	SlogP: 4.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0156233	Sterimol/B1: 2.17034	Sterimol/B2: 3.49821	Sterimol/B3: 4.20197
Sterimol/B4: 5.71219	Sterimol/L: 19.706

Surface and Volume Properties
Accessible surface: 611.167	Positive charged surface: 339.433	Negative charged surface: 260.632	Volume: 340.75
Hydrophobic surface: 473.256	Hydrophilic surface: 137.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.