MMsINC Database Search


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MMsINC code: MMs00535303

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCCC)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H20N2O2/c1-2-3-4-12-21-16-9-7-15(8-10-16)19-17(20)14-6-5-11-18-13-14/h5-11,13H,2-4,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.88 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.70653	SlogP: 3.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0121769	Sterimol/B1: 2.4873	Sterimol/B2: 2.70429	Sterimol/B3: 2.83312
Sterimol/B4: 6.35957	Sterimol/L: 20.737

Surface and Volume Properties
Accessible surface: 581.273	Positive charged surface: 406.696	Negative charged surface: 174.577	Volume: 292.75
Hydrophobic surface: 497.302	Hydrophilic surface: 83.971

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.