MMsINC Database Search


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

MMsINC code: MMs02627807

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O1N=C(\C(=C\c2ccc(OC)cc2)\C1=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15NO3/c1-24-16-11-9-14(10-12-16)13-19-20(22-25-21(19)23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.611 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -6.98527	SlogP: 4.1929	Reactive groups: 0

Topological Properties
Globularity: 0.101759	Sterimol/B1: 3.69811	Sterimol/B2: 4.71265	Sterimol/B3: 4.71541
Sterimol/B4: 5.33104	Sterimol/L: 16.5801

Surface and Volume Properties
Accessible surface: 564.777	Positive charged surface: 312.707	Negative charged surface: 243.717	Volume: 311.375
Hydrophobic surface: 489.378	Hydrophilic surface: 75.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.