MMsINC Database Search


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MMsINC code: MMs00783532

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-14(7-8-15-5-3-2-4-6-15)20-19(21)16-9-10-17-18(13-16)23-12-11-22-17/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8542 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.13896	SlogP: 3.20887	Reactive groups: 0

Topological Properties
Globularity: 0.0470178	Sterimol/B1: 2.12383	Sterimol/B2: 2.50785	Sterimol/B3: 4.33808
Sterimol/B4: 8.07809	Sterimol/L: 17.8689

Surface and Volume Properties
Accessible surface: 590.14	Positive charged surface: 386.346	Negative charged surface: 203.795	Volume: 311.75
Hydrophobic surface: 516.466	Hydrophilic surface: 73.674

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.