MMsINC Database Search


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MMsINC code: MMs00519708

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C21H19NO2/c1-15(16-11-13-20(23)14-12-16)22-21(24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15,23H,1H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6343 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.69055	SlogP: 4.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0295984	Sterimol/B1: 2.26699	Sterimol/B2: 2.62152	Sterimol/B3: 4.82781
Sterimol/B4: 6.68077	Sterimol/L: 18.4663

Surface and Volume Properties
Accessible surface: 601.639	Positive charged surface: 313.932	Negative charged surface: 274.971	Volume: 320.5
Hydrophobic surface: 495.976	Hydrophilic surface: 105.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.