MMsINC Database Search


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MMsINC code: MMs02798729

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1

InChI:

InChI=1/C20H23N3O3/c1-26-17-10-6-5-9-16(17)20(25)22-15-11-12-18(21-13-15)23-19(24)14-7-3-2-4-8-14/h5-6,9-14H,2-4,7-8H2,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5834 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.51498	SlogP: 3.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0224732	Sterimol/B1: 2.49344	Sterimol/B2: 2.68908	Sterimol/B3: 3.95717
Sterimol/B4: 7.33113	Sterimol/L: 20.5399

Surface and Volume Properties
Accessible surface: 632.439	Positive charged surface: 464.075	Negative charged surface: 168.364	Volume: 342.875
Hydrophobic surface: 547.498	Hydrophilic surface: 84.941

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