MMsINC Database Search


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MMsINC code: MMs00081698

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H18N2O2/c24-19(22-13-12-15-6-2-1-3-7-15)14-23-18-11-5-9-16-8-4-10-17(20(16)18)21(23)25/h1-11H,12-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4511 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.4832	SlogP: 3.15887	Reactive groups: 0

Topological Properties
Globularity: 0.0670427	Sterimol/B1: 2.17248	Sterimol/B2: 4.84472	Sterimol/B3: 5.00193
Sterimol/B4: 5.4423	Sterimol/L: 17.9217

Surface and Volume Properties
Accessible surface: 601.947	Positive charged surface: 342.141	Negative charged surface: 248.746	Volume: 320.625
Hydrophobic surface: 514.629	Hydrophilic surface: 87.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.