MMsINC Database Search


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

MMsINC code: MMs00081740

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1cc(N2C(=O)C(CC2=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H16N2O3/c1-24-13-6-4-5-12(9-13)21-18(22)10-15(19(21)23)16-11-20-17-8-3-2-7-14(16)17/h2-9,11,15,20H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8131 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -3.94326	SlogP: 3.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0575322	Sterimol/B1: 2.67628	Sterimol/B2: 3.4316	Sterimol/B3: 4.9828
Sterimol/B4: 5.02415	Sterimol/L: 18.0714

Surface and Volume Properties
Accessible surface: 563.062	Positive charged surface: 327.68	Negative charged surface: 229.919	Volume: 302.25
Hydrophobic surface: 441.802	Hydrophilic surface: 121.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.