MMsINC Database Search


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MMsINC code: MMs00819709

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCNC(=O)c1ccccc1C)c1cc(ccc1C)C

InChI:

InChI=1/C18H21NO2/c1-13-8-9-15(3)17(12-13)21-11-10-19-18(20)16-7-5-4-6-14(16)2/h4-9,12H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3517 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.48404	SlogP: 3.42066	Reactive groups: 0

Topological Properties
Globularity: 0.0819212	Sterimol/B1: 2.18048	Sterimol/B2: 3.27186	Sterimol/B3: 5.48088
Sterimol/B4: 5.54866	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 569.034	Positive charged surface: 364.115	Negative charged surface: 204.919	Volume: 295.25
Hydrophobic surface: 539.129	Hydrophilic surface: 29.905

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.