MMsINC Database Search


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MMsINC code: MMs02678738

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c2n(nc(c2cc(N)c1Nc1ccc(cc1)C)C)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-13-8-10-15(11-9-13)22-19-18(21)12-17-14(2)24-25(20(17)23-19)16-6-4-3-5-7-16/h3-12H,21H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.753 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.80416	SlogP: 4.36314	Reactive groups: 0

Topological Properties
Globularity: 0.0470601	Sterimol/B1: 2.75525	Sterimol/B2: 3.39696	Sterimol/B3: 6.21298
Sterimol/B4: 6.88588	Sterimol/L: 15.2579

Surface and Volume Properties
Accessible surface: 580.424	Positive charged surface: 356.908	Negative charged surface: 217.84	Volume: 329.875
Hydrophobic surface: 495.786	Hydrophilic surface: 84.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.