MMsINC Database Search


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MMsINC code: MMs00606754

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(NC(=O)CC)cc2

InChI:

InChI=1/C17H20N2O3/c1-2-15(20)18-11-8-9-13-14(10-11)17(22)19(16(13)21)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.87 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.81709	SlogP: 2.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0441212	Sterimol/B1: 2.22779	Sterimol/B2: 3.38779	Sterimol/B3: 3.90545
Sterimol/B4: 6.76704	Sterimol/L: 17.6296

Surface and Volume Properties
Accessible surface: 544.606	Positive charged surface: 367.609	Negative charged surface: 176.997	Volume: 288.625
Hydrophobic surface: 412.647	Hydrophilic surface: 131.959

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.