MMsINC Database Search


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MMsINC code: MMs01751929

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(CCCC2)c1-n1nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C19H20N4/c1-13-12-14(2)23(22-13)19-16-10-6-7-11-17(16)20-18(21-19)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2359 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.15416	SlogP: 3.82488	Reactive groups: 0

Topological Properties
Globularity: 0.023364	Sterimol/B1: 2.9259	Sterimol/B2: 2.98631	Sterimol/B3: 3.4798
Sterimol/B4: 8.63175	Sterimol/L: 15.3017

Surface and Volume Properties
Accessible surface: 559.648	Positive charged surface: 364.536	Negative charged surface: 189.576	Volume: 308.25
Hydrophobic surface: 525.5	Hydrophilic surface: 34.148

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.