MMsINC Database Search


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MMsINC code: MMs01067674

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCCCC)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H24N2O2/c1-2-3-6-13-25-18-11-9-17(10-12-18)23-21(24)14-16-15-22-20-8-5-4-7-19(16)20/h4-5,7-12,15,22H,2-3,6,13-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3924 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.31604	SlogP: 4.91807	Reactive groups: 0

Topological Properties
Globularity: 0.043863	Sterimol/B1: 3.72695	Sterimol/B2: 4.08326	Sterimol/B3: 4.13963
Sterimol/B4: 5.11465	Sterimol/L: 21.3266

Surface and Volume Properties
Accessible surface: 667.198	Positive charged surface: 443.835	Negative charged surface: 219.452	Volume: 344.625
Hydrophobic surface: 553.982	Hydrophilic surface: 113.216

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.