MMsINC Database Search


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MMsINC code: MMs03109755

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2N(C)C)cc1

InChI:

InChI=1/C19H20N4O/c1-22(2)18-16-11-15(9-10-17(16)20-12-21-18)13-5-7-14(8-6-13)19(24)23(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.041 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.83961	SlogP: 3.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0315778	Sterimol/B1: 2.44994	Sterimol/B2: 2.56985	Sterimol/B3: 4.65683
Sterimol/B4: 7.60199	Sterimol/L: 17.0845

Surface and Volume Properties
Accessible surface: 577.362	Positive charged surface: 429.607	Negative charged surface: 133.623	Volume: 320.625
Hydrophobic surface: 484.28	Hydrophilic surface: 93.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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.