MMsINC Database Search


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MMsINC code: MMs01734797

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)C)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6052 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.74919	SlogP: 4.41572	Reactive groups: 0

Topological Properties
Globularity: 0.0736293	Sterimol/B1: 2.10704	Sterimol/B2: 3.152	Sterimol/B3: 4.21604
Sterimol/B4: 11.747	Sterimol/L: 14.4733

Surface and Volume Properties
Accessible surface: 619.778	Positive charged surface: 422.217	Negative charged surface: 197.561	Volume: 323.125
Hydrophobic surface: 548.205	Hydrophilic surface: 71.573

Pharmacophoric Properties
Hydrogen bond donors: 2	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.