MMsINC Database Search


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

MMsINC code: MMs00853721

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

Oc1cc(ccc1)-c1nc2c(n1Cc1cc(O)ccc1)cccc2

InChI:

InChI=1/C20H16N2O2/c23-16-7-3-5-14(11-16)13-22-19-10-2-1-9-18(19)21-20(22)15-6-4-8-17(24)12-15/h1-12,23-24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7293 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.42825	SlogP: 4.4292	Reactive groups: 0

Topological Properties
Globularity: 0.172399	Sterimol/B1: 2.78751	Sterimol/B2: 3.08731	Sterimol/B3: 4.53152
Sterimol/B4: 8.9973	Sterimol/L: 13.8011

Surface and Volume Properties
Accessible surface: 555.321	Positive charged surface: 312.871	Negative charged surface: 242.45	Volume: 304.75
Hydrophobic surface: 420.332	Hydrophilic surface: 134.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.