MMsINC Database Search


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MMsINC code: MMs00802895

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9126 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.06518	SlogP: 3.44627	Reactive groups: 0

Topological Properties
Globularity: 0.0365652	Sterimol/B1: 2.6751	Sterimol/B2: 4.06196	Sterimol/B3: 4.06342
Sterimol/B4: 4.68715	Sterimol/L: 19.4379

Surface and Volume Properties
Accessible surface: 577.413	Positive charged surface: 357.254	Negative charged surface: 220.159	Volume: 298
Hydrophobic surface: 487.716	Hydrophilic surface: 89.697

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.