MMsINC Database Search


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MMsINC code: MMs00920364

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(cc1C1CC1)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H20N2O4/c1-21-14-6-3-11(9-16(14)22-2)7-8-18-17(20)13-10-15(23-19-13)12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4481 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.8753	SlogP: 2.54167	Reactive groups: 0

Topological Properties
Globularity: 0.0294054	Sterimol/B1: 2.18597	Sterimol/B2: 3.12585	Sterimol/B3: 3.78832
Sterimol/B4: 7.32585	Sterimol/L: 20.195

Surface and Volume Properties
Accessible surface: 615.175	Positive charged surface: 430.574	Negative charged surface: 184.601	Volume: 306.125
Hydrophobic surface: 470.365	Hydrophilic surface: 144.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.