MMsINC Database Search


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MMsINC code: MMs01266593

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

Oc1ccc(cc1)-c1cc(ccc1)C(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2846 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.40844	SlogP: 4.87387	Reactive groups: 0

Topological Properties
Globularity: 0.0146188	Sterimol/B1: 2.37293	Sterimol/B2: 3.82899	Sterimol/B3: 3.94599
Sterimol/B4: 6.28763	Sterimol/L: 19.6451

Surface and Volume Properties
Accessible surface: 593.782	Positive charged surface: 331.82	Negative charged surface: 251.361	Volume: 319.5
Hydrophobic surface: 482.189	Hydrophilic surface: 111.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.