MMsINC Database Search


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MMsINC code: MMs01686554

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(CC(=O)NC(=O)NCC)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H21N3O4/c1-2-20-19(25)22-17(23)13-26-16-10-6-9-15(11-16)18(24)21-12-14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3,(H,21,24)(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9073 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.0776	SlogP: 2.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0160963	Sterimol/B1: 3.6173	Sterimol/B2: 3.61804	Sterimol/B3: 4.07724
Sterimol/B4: 4.50739	Sterimol/L: 23.9108

Surface and Volume Properties
Accessible surface: 674.159	Positive charged surface: 415.178	Negative charged surface: 258.981	Volume: 340.75
Hydrophobic surface: 489.573	Hydrophilic surface: 184.586

Pharmacophoric Properties
Hydrogen bond donors: 3	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.