MMsINC Database Search


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MMsINC code: MMs00620551

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-2-22-18-10-6-5-9-17(18)20-19(21)16-12-11-14-7-3-4-8-15(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)=91.0787 kcal/mol

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

Topological Properties
Globularity: 0.0164276	Sterimol/B1: 2.0039	Sterimol/B2: 2.35836	Sterimol/B3: 3.13395
Sterimol/B4: 8.83761	Sterimol/L: 15.8536

Surface and Volume Properties
Accessible surface: 554.342	Positive charged surface: 320.189	Negative charged surface: 222.765	Volume: 291
Hydrophobic surface: 493.809	Hydrophilic surface: 60.533

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.