MMsINC Database Search


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

MMsINC code: MMs01898221

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(N)ccc2NCc1ccccc1

InChI:

InChI=1/C21H16N2O2/c22-16-10-11-17(23-12-13-6-2-1-3-7-13)19-18(16)20(24)14-8-4-5-9-15(14)21(19)25/h1-11,23H,12,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.704 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.17024	SlogP: 3.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0463735	Sterimol/B1: 3.55543	Sterimol/B2: 3.73083	Sterimol/B3: 4.66335
Sterimol/B4: 7.44186	Sterimol/L: 15.3583

Surface and Volume Properties
Accessible surface: 570.652	Positive charged surface: 337.455	Negative charged surface: 233.197	Volume: 313.75
Hydrophobic surface: 458.23	Hydrophilic surface: 112.422

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.