MMsINC Database Search


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MMsINC code: MMs01707848

Type: Neutral
Formula: C₁₇H₂₃N₂O₃+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)CCOc1ccccc1

InChI:

InChI=1/C17H22N2O3/c1-19(2)15(16-9-6-11-22-16)13-18-17(20)10-12-21-14-7-4-3-5-8-14/h3-9,11,15H,10,12-13H2,1-2H3,(H,18,20)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9283 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -2.88272	SlogP: 1.146	Reactive groups: 0

Topological Properties
Globularity: 0.0464019	Sterimol/B1: 2.28184	Sterimol/B2: 2.7806	Sterimol/B3: 5.32472
Sterimol/B4: 5.75996	Sterimol/L: 18.8315

Surface and Volume Properties
Accessible surface: 593.199	Positive charged surface: 418.999	Negative charged surface: 174.2	Volume: 313
Hydrophobic surface: 514.543	Hydrophilic surface: 78.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01707849
ENAMINE-ZINC06871990