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MMsINC code: MMs01754140

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NCCc2ccccc2)cc1

InChI:

InChI=1/C20H19N5O/c1-26-17-9-7-16(8-10-17)25-20-18(13-24-25)19(22-14-23-20)21-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8139 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.0403	SlogP: 3.47867	Reactive groups: 0

Topological Properties
Globularity: 0.024745	Sterimol/B1: 2.79027	Sterimol/B2: 3.58596	Sterimol/B3: 3.78436
Sterimol/B4: 5.8548	Sterimol/L: 21.5462

Surface and Volume Properties
Accessible surface: 636.924	Positive charged surface: 437.135	Negative charged surface: 194.38	Volume: 336
Hydrophobic surface: 543.216	Hydrophilic surface: 93.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.