MMsINC Database Search


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MMsINC code: MMs00528772

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-15-10-12-16(13-11-15)22-19(24)9-3-2-6-14-23-20(25)17-7-4-5-8-18(17)21(23)26/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3239 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.89231	SlogP: 3.79012	Reactive groups: 0

Topological Properties
Globularity: 0.0310075	Sterimol/B1: 2.5254	Sterimol/B2: 3.86162	Sterimol/B3: 4.33763
Sterimol/B4: 5.91403	Sterimol/L: 21.3795

Surface and Volume Properties
Accessible surface: 663.06	Positive charged surface: 411.465	Negative charged surface: 251.596	Volume: 344.625
Hydrophobic surface: 543.435	Hydrophilic surface: 119.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.