MMsINC Database Search


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

MMsINC code: MMs00639018

Type: Neutral
Formula: C₂₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H20N2O2/c31-27(25-16-5-10-19-8-1-3-14-23(19)25)29-21-12-7-13-22(18-21)30-28(32)26-17-6-11-20-9-2-4-15-24(20)26/h1-18H,(H,29,31)(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.275 kcal/mol

Physical Properties
Molecular Weight: 416.48 g/mol	logS: -9.08062	SlogP: 6.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0218674	Sterimol/B1: 2.41599	Sterimol/B2: 3.17645	Sterimol/B3: 3.60833
Sterimol/B4: 8.87941	Sterimol/L: 20.5626

Surface and Volume Properties
Accessible surface: 700.792	Positive charged surface: 359.289	Negative charged surface: 319.997	Volume: 405.125
Hydrophobic surface: 646.31	Hydrophilic surface: 54.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.