MMsINC Database Search


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MMsINC code: MMs01040314

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1ccccc1)c1nnn(c1C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H20N4O/c1-13(2)15-9-11-17(12-10-15)23-14(3)18(21-22-23)19(24)20-16-7-5-4-6-8-16/h4-13H,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4735 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.99971	SlogP: 3.95142	Reactive groups: 0

Topological Properties
Globularity: 0.0288961	Sterimol/B1: 2.25987	Sterimol/B2: 2.93608	Sterimol/B3: 3.75438
Sterimol/B4: 5.5569	Sterimol/L: 19.83

Surface and Volume Properties
Accessible surface: 593.291	Positive charged surface: 338.455	Negative charged surface: 254.836	Volume: 320.5
Hydrophobic surface: 470.202	Hydrophilic surface: 123.089

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.