MMsINC Database Search


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MMsINC code: MMs03286991

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6056 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.64482	SlogP: 4.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0342303	Sterimol/B1: 2.33126	Sterimol/B2: 2.6245	Sterimol/B3: 3.99159
Sterimol/B4: 5.28527	Sterimol/L: 19.5527

Surface and Volume Properties
Accessible surface: 582.034	Positive charged surface: 368.094	Negative charged surface: 213.941	Volume: 295.125
Hydrophobic surface: 498.498	Hydrophilic surface: 83.536

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.