MMsINC Database Search


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MMsINC code: MMs00258704

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)CNC(=O)c1cc2c3CCCCc3[nH]c2cc1)CC

InChI:

InChI=1/C17H20N2O3/c1-2-22-16(20)10-18-17(21)11-7-8-15-13(9-11)12-5-3-4-6-14(12)19-15/h7-9,19H,2-6,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9211 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.6451	SlogP: 2.33954	Reactive groups: 1

Topological Properties
Globularity: 0.0113187	Sterimol/B1: 2.94974	Sterimol/B2: 2.95337	Sterimol/B3: 3.54989
Sterimol/B4: 5.01421	Sterimol/L: 19.9851

Surface and Volume Properties
Accessible surface: 569.405	Positive charged surface: 399.181	Negative charged surface: 164.137	Volume: 293.25
Hydrophobic surface: 428.744	Hydrophilic surface: 140.661

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.