MMsINC Database Search


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

MMsINC code: MMs00829841

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(c1cc(ccc1NC(=O)c1ccccc1N)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.363 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.62248	SlogP: 4.06052	Reactive groups: 0

Topological Properties
Globularity: 0.143769	Sterimol/B1: 2.98535	Sterimol/B2: 4.12721	Sterimol/B3: 4.50991
Sterimol/B4: 9.19703	Sterimol/L: 15.112

Surface and Volume Properties
Accessible surface: 578.55	Positive charged surface: 327.067	Negative charged surface: 251.484	Volume: 325.875
Hydrophobic surface: 483.334	Hydrophilic surface: 95.216

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.