MMsINC Database Search


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MMsINC code: MMs03400661

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C18H21NO2/c1-3-4-12-21-16-10-7-9-15(13-16)19-18(20)17-11-6-5-8-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7482 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.92337	SlogP: 4.42622	Reactive groups: 0

Topological Properties
Globularity: 0.0196969	Sterimol/B1: 2.50478	Sterimol/B2: 3.2203	Sterimol/B3: 3.64184
Sterimol/B4: 7.46139	Sterimol/L: 18.7819

Surface and Volume Properties
Accessible surface: 569.499	Positive charged surface: 364.286	Negative charged surface: 205.213	Volume: 294.375
Hydrophobic surface: 510.836	Hydrophilic surface: 58.663

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.