MMsINC Database Search


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MMsINC code: MMs00341026

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1cccnc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9353 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.76408	SlogP: 1.31502	Reactive groups: 0

Topological Properties
Globularity: 0.00450041	Sterimol/B1: 2.37883	Sterimol/B2: 2.40254	Sterimol/B3: 2.5124
Sterimol/B4: 5.75924	Sterimol/L: 21.6309

Surface and Volume Properties
Accessible surface: 613.816	Positive charged surface: 406.321	Negative charged surface: 207.495	Volume: 303.875
Hydrophobic surface: 493.209	Hydrophilic surface: 120.607

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.