MMsINC Database Search


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MMsINC code: MMs01928125

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CCC)c1ccccc1C

InChI:

InChI=1/C21H22N2O2/c1-3-8-21(25)23(19-12-7-4-9-15(19)2)14-16-13-20(24)22-18-11-6-5-10-17(16)18/h4-7,9-13H,3,8,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3188 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.00004	SlogP: 4.16382	Reactive groups: 0

Topological Properties
Globularity: 0.178082	Sterimol/B1: 2.7942	Sterimol/B2: 5.01525	Sterimol/B3: 5.49827
Sterimol/B4: 6.82104	Sterimol/L: 14.3765

Surface and Volume Properties
Accessible surface: 550.129	Positive charged surface: 350.343	Negative charged surface: 199.786	Volume: 337.625
Hydrophobic surface: 428.303	Hydrophilic surface: 121.826

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.