MMsINC Database Search


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MMsINC code: MMs00340998

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCCNC(=O)c1cccnc1

InChI:

InChI=1/C17H19N3O3/c1-23-15-8-3-2-7-14(15)17(22)20-11-5-10-19-16(21)13-6-4-9-18-12-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9441 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.46549	SlogP: 1.6401	Reactive groups: 0

Topological Properties
Globularity: 0.00549688	Sterimol/B1: 2.37763	Sterimol/B2: 2.3785	Sterimol/B3: 2.57409
Sterimol/B4: 7.08569	Sterimol/L: 19.4599

Surface and Volume Properties
Accessible surface: 602.732	Positive charged surface: 426.859	Negative charged surface: 175.874	Volume: 305.75
Hydrophobic surface: 502.106	Hydrophilic surface: 100.626

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.