MMsINC Database Search


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MMsINC code: MMs00887556

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)NCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-2-13-22-21(23)18-9-7-16(8-10-18)15-24-20-12-11-17-5-3-4-6-19(17)14-20/h3-12,14H,2,13,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.913 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.75615	SlogP: 4.825	Reactive groups: 0

Topological Properties
Globularity: 0.0327708	Sterimol/B1: 2.79874	Sterimol/B2: 3.16459	Sterimol/B3: 4.41171
Sterimol/B4: 4.79303	Sterimol/L: 21.4685

Surface and Volume Properties
Accessible surface: 619.923	Positive charged surface: 367.815	Negative charged surface: 241.717	Volume: 328.875
Hydrophobic surface: 547.496	Hydrophilic surface: 72.427

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.