MMsINC Database Search


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MMsINC code: MMs00477653

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1CC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.903 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.38633	SlogP: 4.12007	Reactive groups: 0

Topological Properties
Globularity: 0.146432	Sterimol/B1: 2.64441	Sterimol/B2: 4.02144	Sterimol/B3: 5.00229
Sterimol/B4: 9.38967	Sterimol/L: 13.84

Surface and Volume Properties
Accessible surface: 602.643	Positive charged surface: 343.339	Negative charged surface: 259.304	Volume: 324.375
Hydrophobic surface: 553.043	Hydrophilic surface: 49.6

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

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Ions/Tautomers related molecules: no related molecules available.