MMsINC Database Search


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MMsINC code: MMs00625124

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H19NO2/c1-16-7-13-20(14-8-16)24-15-17-9-11-18(12-10-17)21(23)22-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9825 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.64707	SlogP: 5.09272	Reactive groups: 0

Topological Properties
Globularity: 0.025697	Sterimol/B1: 3.3137	Sterimol/B2: 3.34167	Sterimol/B3: 3.60359
Sterimol/B4: 4.35046	Sterimol/L: 21.2911

Surface and Volume Properties
Accessible surface: 615.545	Positive charged surface: 344.668	Negative charged surface: 270.876	Volume: 324.75
Hydrophobic surface: 569.206	Hydrophilic surface: 46.339

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.