MMsINC Database Search


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MMsINC code: MMs00990124

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)C(N)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-19-14-10-8-13(9-11-14)16(18)15(17)12-6-4-3-5-7-12/h3-11,15H,2,17H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.455 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.52664	SlogP: 3.0635	Reactive groups: 0

Topological Properties
Globularity: 0.0952705	Sterimol/B1: 3.48543	Sterimol/B2: 3.52354	Sterimol/B3: 4.1074
Sterimol/B4: 5.46428	Sterimol/L: 14.3398

Surface and Volume Properties
Accessible surface: 503.668	Positive charged surface: 305.23	Negative charged surface: 198.438	Volume: 258.75
Hydrophobic surface: 392.771	Hydrophilic surface: 110.897

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.