MMsINC Database Search


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MMsINC code: MMs01658486

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C17H22N2O3/c1-11(2)19(12(3)4)16(20)10-22-17(21)14-9-18-15-8-6-5-7-13(14)15/h5-9,11-12,18H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2955 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.43193	SlogP: 2.9701	Reactive groups: 0

Topological Properties
Globularity: 0.0480677	Sterimol/B1: 2.39603	Sterimol/B2: 3.60773	Sterimol/B3: 5.10647
Sterimol/B4: 5.19392	Sterimol/L: 17.0548

Surface and Volume Properties
Accessible surface: 559.357	Positive charged surface: 327.11	Negative charged surface: 226.521	Volume: 302.625
Hydrophobic surface: 372.885	Hydrophilic surface: 186.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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.