MMsINC Database Search


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MMsINC code: MMs00626739

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C22H20N2O2/c1-14(2)15-9-11-17(12-10-15)23-20(25)13-24-19-8-4-6-16-5-3-7-18(21(16)19)22(24)26/h3-12,14H,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.693 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.98205	SlogP: 4.5621	Reactive groups: 0

Topological Properties
Globularity: 0.0904687	Sterimol/B1: 3.99693	Sterimol/B2: 4.12815	Sterimol/B3: 4.51264
Sterimol/B4: 5.84698	Sterimol/L: 17.8265

Surface and Volume Properties
Accessible surface: 613.098	Positive charged surface: 364.439	Negative charged surface: 238.338	Volume: 337.25
Hydrophobic surface: 492.87	Hydrophilic surface: 120.228

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.