MMsINC Database Search


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MMsINC code: MMs01887235

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccc(nc1)C)CCCC

InChI:

InChI=1/C19H20N4O2/c1-3-4-11-23-16-8-6-5-7-15(16)17(19(23)25)21-22-18(24)14-10-9-13(2)20-12-14/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.494 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.18134	SlogP: 2.67082	Reactive groups: 0

Topological Properties
Globularity: 0.024482	Sterimol/B1: 2.17014	Sterimol/B2: 3.95768	Sterimol/B3: 4.59135
Sterimol/B4: 6.49126	Sterimol/L: 19.9076

Surface and Volume Properties
Accessible surface: 616.11	Positive charged surface: 378.448	Negative charged surface: 237.662	Volume: 328.5
Hydrophobic surface: 471.412	Hydrophilic surface: 144.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.