MMsINC Database Search


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MMsINC code: MMs00496232

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

o1cccc1C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14(20-19(21)18-8-5-13-22-18)15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6111 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.80407	SlogP: 4.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0496153	Sterimol/B1: 2.30829	Sterimol/B2: 2.33747	Sterimol/B3: 4.56567
Sterimol/B4: 7.43846	Sterimol/L: 17.9125

Surface and Volume Properties
Accessible surface: 563.643	Positive charged surface: 279.246	Negative charged surface: 273.258	Volume: 294
Hydrophobic surface: 495.152	Hydrophilic surface: 68.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.