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MMsINC code: MMs02263598

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc(cnc2ccc1)-c1ccccc1

InChI:

InChI=1/C19H20N4O/c1-23(2)12-11-20-19(24)15-9-6-10-16-18(15)22-17(13-21-16)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.035 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.12328	SlogP: 2.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0160824	Sterimol/B1: 2.42998	Sterimol/B2: 3.8229	Sterimol/B3: 4.92428
Sterimol/B4: 7.57499	Sterimol/L: 17.3717

Surface and Volume Properties
Accessible surface: 597.082	Positive charged surface: 418.977	Negative charged surface: 173.001	Volume: 320.625
Hydrophobic surface: 521.957	Hydrophilic surface: 75.125

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

MMs02263599
NCID-ZINC01613465