MMsINC Database Search


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

MMsINC code: MMs00606395

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)CC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-14-10-11-20(22-13-14)23-21(24)12-17-15-6-2-4-8-18(15)25-19-9-5-3-7-16(17)19/h2-11,13,17H,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.849 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.70326	SlogP: 4.65642	Reactive groups: 0

Topological Properties
Globularity: 0.25167	Sterimol/B1: 3.35549	Sterimol/B2: 5.49275	Sterimol/B3: 5.71381
Sterimol/B4: 6.32778	Sterimol/L: 13.2483

Surface and Volume Properties
Accessible surface: 582.366	Positive charged surface: 369.976	Negative charged surface: 212.39	Volume: 319.75
Hydrophobic surface: 545.176	Hydrophilic surface: 37.19

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.