MMsINC Database Search


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MMsINC code: MMs00624213

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(C(=O)NCc1cccnc1)C)c1cccc(C)c1C

InChI:

InChI=1/C17H20N2O2/c1-12-6-4-8-16(13(12)2)21-14(3)17(20)19-11-15-7-5-9-18-10-15/h4-10,14H,11H2,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5469 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.07919	SlogP: 3.04854	Reactive groups: 0

Topological Properties
Globularity: 0.0607023	Sterimol/B1: 3.18274	Sterimol/B2: 3.56798	Sterimol/B3: 4.7139
Sterimol/B4: 5.22371	Sterimol/L: 17.678

Surface and Volume Properties
Accessible surface: 554.981	Positive charged surface: 368.981	Negative charged surface: 186	Volume: 290.75
Hydrophobic surface: 472.101	Hydrophilic surface: 82.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.