MMsINC Database Search


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MMsINC code: MMs01688660

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CCNC(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5482 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.60902	SlogP: 3.29567	Reactive groups: 0

Topological Properties
Globularity: 0.0837675	Sterimol/B1: 3.17653	Sterimol/B2: 3.36384	Sterimol/B3: 5.20236
Sterimol/B4: 5.87839	Sterimol/L: 18.3085

Surface and Volume Properties
Accessible surface: 611.67	Positive charged surface: 381.193	Negative charged surface: 225.894	Volume: 313.625
Hydrophobic surface: 513.717	Hydrophilic surface: 97.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.