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MMsINC code: MMs00991568

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H20N2O2/c24-20(22-14-13-17-8-3-1-4-9-17)16-23-15-7-12-19(23)21(25)18-10-5-2-6-11-18/h1-12,15H,13-14,16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5104 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -3.94978	SlogP: 3.34437	Reactive groups: 0

Topological Properties
Globularity: 0.0701499	Sterimol/B1: 2.79787	Sterimol/B2: 3.39343	Sterimol/B3: 4.81536
Sterimol/B4: 7.3848	Sterimol/L: 17.3237

Surface and Volume Properties
Accessible surface: 627.65	Positive charged surface: 361.721	Negative charged surface: 265.928	Volume: 335.5
Hydrophobic surface: 546.379	Hydrophilic surface: 81.271

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.