MMsINC Database Search


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MMsINC code: MMs00696174

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4535 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.46322	SlogP: 4.10114	Reactive groups: 0

Topological Properties
Globularity: 0.0107189	Sterimol/B1: 2.65486	Sterimol/B2: 2.66735	Sterimol/B3: 3.26189
Sterimol/B4: 4.7721	Sterimol/L: 20.6337

Surface and Volume Properties
Accessible surface: 591.923	Positive charged surface: 378.747	Negative charged surface: 213.176	Volume: 298.625
Hydrophobic surface: 542.647	Hydrophilic surface: 49.276

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.