MMsINC Database Search


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MMsINC code: MMs01368492

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)NCc3ccccc3)C2=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O4/c24-17(21-12-14-6-2-1-3-7-14)13-23-18(25)20(22-19(23)26)10-11-27-16-9-5-4-8-15(16)20/h1-9H,10-13H2,(H,21,24)(H,22,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6815 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.14385	SlogP: 2.1105	Reactive groups: 0

Topological Properties
Globularity: 0.0553762	Sterimol/B1: 3.54584	Sterimol/B2: 4.34238	Sterimol/B3: 4.82265
Sterimol/B4: 5.56592	Sterimol/L: 19.0257

Surface and Volume Properties
Accessible surface: 620.755	Positive charged surface: 371.805	Negative charged surface: 248.95	Volume: 334
Hydrophobic surface: 478.884	Hydrophilic surface: 141.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.