MMsINC Database Search


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MMsINC code: MMs00341015

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCNC(=O)c1ncccc1

InChI:

InChI=1/C17H19N3O4/c1-23-13-9-12(10-14(11-13)24-2)16(21)19-7-8-20-17(22)15-5-3-4-6-18-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5752 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.46702	SlogP: 1.2586	Reactive groups: 0

Topological Properties
Globularity: 0.00498756	Sterimol/B1: 2.37517	Sterimol/B2: 2.37657	Sterimol/B3: 2.62585
Sterimol/B4: 6.93041	Sterimol/L: 20.5247

Surface and Volume Properties
Accessible surface: 621.05	Positive charged surface: 444.412	Negative charged surface: 176.638	Volume: 311.75
Hydrophobic surface: 491.682	Hydrophilic surface: 129.368

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.