MMsINC Database Search


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MMsINC code: MMs00591360

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C18H21NO2/c1-14(2)21-17-11-9-16(10-12-17)19-18(20)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,8,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3302 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.00306	SlogP: 4.04507	Reactive groups: 0

Topological Properties
Globularity: 0.03737	Sterimol/B1: 2.92384	Sterimol/B2: 3.50309	Sterimol/B3: 4.12993
Sterimol/B4: 5.09324	Sterimol/L: 19.3321

Surface and Volume Properties
Accessible surface: 573.976	Positive charged surface: 363.439	Negative charged surface: 210.537	Volume: 295
Hydrophobic surface: 483.896	Hydrophilic surface: 90.08

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

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.