MMsINC Database Search


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MMsINC code: MMs00843165

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccc(cc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H20N4O2/c1-14-4-6-16(7-5-14)17-8-9-19(25)23(22-17)13-18(24)21-12-15-3-2-10-20-11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8279 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.03199	SlogP: 2.29932	Reactive groups: 0

Topological Properties
Globularity: 0.0239084	Sterimol/B1: 2.37357	Sterimol/B2: 3.05558	Sterimol/B3: 3.37976
Sterimol/B4: 8.64281	Sterimol/L: 19.2515

Surface and Volume Properties
Accessible surface: 625.14	Positive charged surface: 416.613	Negative charged surface: 208.527	Volume: 329.5
Hydrophobic surface: 511.604	Hydrophilic surface: 113.536

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.