MMsINC Database Search


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MMsINC code: MMs02645497

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C21H19NO2/c1-2-24-17-11-8-16(9-12-17)21(23)22-19-13-10-15-7-6-14-4-3-5-18(19)20(14)15/h3-5,8-13H,2,6-7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.288 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.45614	SlogP: 4.58934	Reactive groups: 0

Topological Properties
Globularity: 0.0129575	Sterimol/B1: 2.51961	Sterimol/B2: 2.96909	Sterimol/B3: 4.3998
Sterimol/B4: 5.47661	Sterimol/L: 18.3933

Surface and Volume Properties
Accessible surface: 583.655	Positive charged surface: 351.656	Negative charged surface: 221.379	Volume: 316.125
Hydrophobic surface: 522.75	Hydrophilic surface: 60.905

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.