MMsINC Database Search


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MMsINC code: MMs02249169

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C19H17NO2/c1-13(20-19(22)15-8-3-2-4-9-15)18-16-10-6-5-7-14(16)11-12-17(18)21/h2-13,21H,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4037 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.14205	SlogP: 4.1319	Reactive groups: 0

Topological Properties
Globularity: 0.104119	Sterimol/B1: 1.969	Sterimol/B2: 3.66679	Sterimol/B3: 5.82505
Sterimol/B4: 5.90774	Sterimol/L: 15.5088

Surface and Volume Properties
Accessible surface: 533.469	Positive charged surface: 274.733	Negative charged surface: 246.86	Volume: 288.75
Hydrophobic surface: 458.07	Hydrophilic surface: 75.399

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.