MMsINC Database Search


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MMsINC code: MMs03456217

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20N2O2/c22-18(20-12-10-15-6-2-1-3-7-15)19(23)21-13-11-16-8-4-5-9-17(16)14-21/h1-9H,10-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3742 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.61083	SlogP: 2.19654	Reactive groups: 0

Topological Properties
Globularity: 0.0506491	Sterimol/B1: 3.64573	Sterimol/B2: 3.68505	Sterimol/B3: 3.9103
Sterimol/B4: 5.97545	Sterimol/L: 17.6372

Surface and Volume Properties
Accessible surface: 582.483	Positive charged surface: 368.598	Negative charged surface: 213.885	Volume: 310
Hydrophobic surface: 502.606	Hydrophilic surface: 79.877

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.