MMsINC Database Search


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MMsINC code: MMs00800755

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

o1nc(nc1CN(CC)C(=O)Nc1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-3-23(19(24)20-16-11-7-8-14(2)12-16)13-17-21-18(22-25-17)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.567 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -5.69008	SlogP: 4.36542	Reactive groups: 0

Topological Properties
Globularity: 0.0427713	Sterimol/B1: 2.20984	Sterimol/B2: 3.07824	Sterimol/B3: 3.75814
Sterimol/B4: 9.29222	Sterimol/L: 17.399

Surface and Volume Properties
Accessible surface: 615.44	Positive charged surface: 365.092	Negative charged surface: 250.349	Volume: 330.25
Hydrophobic surface: 517.922	Hydrophilic surface: 97.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.