MMsINC Database Search


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MMsINC code: MMs01738946

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O=C(C)C1CCCCC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H21NO2/c1-12(18)14-9-5-6-10-15(14)17-16(19)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,17,19)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8287 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.95704	SlogP: 2.49307	Reactive groups: 0

Topological Properties
Globularity: 0.0748233	Sterimol/B1: 2.4779	Sterimol/B2: 3.32419	Sterimol/B3: 3.47184
Sterimol/B4: 7.77978	Sterimol/L: 14.3775

Surface and Volume Properties
Accessible surface: 503.725	Positive charged surface: 333.498	Negative charged surface: 170.227	Volume: 267.5
Hydrophobic surface: 460.756	Hydrophilic surface: 42.969

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

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.