MMsINC Database Search


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MMsINC code: MMs00223999

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(CC)c1cc(NC(=O)CC)c(OCC)cc1NC(=O)c1cccnc1

InChI:

InChI=1/C19H23N3O4/c1-4-18(23)21-14-10-17(26-6-3)15(11-16(14)25-5-2)22-19(24)13-8-7-9-20-12-13/h7-12H,4-6H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.836 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.26313	SlogP: 3.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0412721	Sterimol/B1: 2.48614	Sterimol/B2: 4.00588	Sterimol/B3: 6.15575
Sterimol/B4: 8.38066	Sterimol/L: 18.5013

Surface and Volume Properties
Accessible surface: 660.122	Positive charged surface: 484.378	Negative charged surface: 175.744	Volume: 343.875
Hydrophobic surface: 501.461	Hydrophilic surface: 158.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.