MMsINC Database Search


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MMsINC code: MMs00533859

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C/c1ccc(N2CCCC2)cc1

InChI:

InChI=1/C19H23N3O3/c1-2-3-12-22-18(24)16(17(23)20-19(22)25)13-14-6-8-15(9-7-14)21-10-4-5-11-21/h6-9,13H,2-5,10-12H2,1H3,(H,20,23,25)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3948 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.2291	SlogP: 2.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0407435	Sterimol/B1: 2.38181	Sterimol/B2: 3.52903	Sterimol/B3: 4.73662
Sterimol/B4: 5.23365	Sterimol/L: 19.6833

Surface and Volume Properties
Accessible surface: 600.997	Positive charged surface: 422.429	Negative charged surface: 178.568	Volume: 328.875
Hydrophobic surface: 441.023	Hydrophilic surface: 159.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.