MMsINC Database Search


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MMsINC code: MMs01717466

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(cc(nc1-n1nc(c2ccc(nc12)-c1ccc(cc1)C)C)C)C

InChI:

InChI=1/C20H19N5/c1-12-5-7-16(8-6-12)18-10-9-17-15(4)24-25(19(17)23-18)20-21-13(2)11-14(3)22-20/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.311 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.67826	SlogP: 4.11118	Reactive groups: 0

Topological Properties
Globularity: 0.00996115	Sterimol/B1: 2.10352	Sterimol/B2: 2.51214	Sterimol/B3: 4.22664
Sterimol/B4: 8.57104	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 604.649	Positive charged surface: 358.383	Negative charged surface: 235.942	Volume: 330.5
Hydrophobic surface: 555.794	Hydrophilic surface: 48.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.