MMsINC Database Search


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

MMsINC code: MMs02244332

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2N=C1CC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H16N2O2/c1-13-6-9-17-18(10-13)23-21(25)19(22-17)12-20(24)16-8-7-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.95 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.52442	SlogP: 4.44582	Reactive groups: 0

Topological Properties
Globularity: 0.00331604	Sterimol/B1: 2.37634	Sterimol/B2: 2.51216	Sterimol/B3: 3.25402
Sterimol/B4: 6.50915	Sterimol/L: 19.1102

Surface and Volume Properties
Accessible surface: 583.764	Positive charged surface: 328.53	Negative charged surface: 244.572	Volume: 316
Hydrophobic surface: 479.975	Hydrophilic surface: 103.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.