MMsINC Database Search


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MMsINC code: MMs02021506

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H19N3O3/c1-12-4-2-6-14(8-12)20-16(21)9-15(17(22)23)19-11-13-5-3-7-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8024 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.21535	SlogP: 2.22802	Reactive groups: 0

Topological Properties
Globularity: 0.0896315	Sterimol/B1: 2.12572	Sterimol/B2: 5.19073	Sterimol/B3: 5.52069
Sterimol/B4: 7.21676	Sterimol/L: 15.1492

Surface and Volume Properties
Accessible surface: 579.618	Positive charged surface: 390.707	Negative charged surface: 188.912	Volume: 301.75
Hydrophobic surface: 435.686	Hydrophilic surface: 143.932

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.