MMsINC Database Search


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MMsINC code: MMs01467070

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H17NO2/c1-2-22-18-11-9-17(10-12-18)20-19(21)16-8-7-14-5-3-4-6-15(14)13-16/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5575 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.61034	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.010995	Sterimol/B1: 2.64818	Sterimol/B2: 2.84581	Sterimol/B3: 3.42442
Sterimol/B4: 5.19229	Sterimol/L: 19.2733

Surface and Volume Properties
Accessible surface: 558.499	Positive charged surface: 320.293	Negative charged surface: 227.969	Volume: 291.25
Hydrophobic surface: 490.148	Hydrophilic surface: 68.351

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.