MMsINC Database Search


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MMsINC code: MMs03613874

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)NCC(OCC)=O)-c1ccc(cc1)C

InChI:

InChI=1/C19H24N4O4/c1-3-26-16(24)12-20-19(25)23-11-5-4-6-15(23)18-21-17(22-27-18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4417 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -5.02854	SlogP: 2.94022	Reactive groups: 1

Topological Properties
Globularity: 0.0484552	Sterimol/B1: 2.05616	Sterimol/B2: 3.64587	Sterimol/B3: 3.7045
Sterimol/B4: 12.0157	Sterimol/L: 18.3303

Surface and Volume Properties
Accessible surface: 672.935	Positive charged surface: 463.283	Negative charged surface: 209.652	Volume: 353.25
Hydrophobic surface: 540.782	Hydrophilic surface: 132.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.