MMsINC Database Search


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MMsINC code: MMs00978565

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1NC(=NC(=C1)CCC)Nc1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C17H21N3O3/c1-4-6-13-10-15(21)20-17(18-13)19-14-8-5-7-12(9-14)16(22)23-11(2)3/h5,7-11H,4,6H2,1-3H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9424 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.39098	SlogP: 2.8335	Reactive groups: 0

Topological Properties
Globularity: 0.105114	Sterimol/B1: 2.22415	Sterimol/B2: 2.52134	Sterimol/B3: 4.72106
Sterimol/B4: 9.59686	Sterimol/L: 15.5404

Surface and Volume Properties
Accessible surface: 582.323	Positive charged surface: 374.928	Negative charged surface: 207.396	Volume: 309.25
Hydrophobic surface: 384.366	Hydrophilic surface: 197.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.