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MMsINC code: MMs03106858

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccccc1-c1nc(NCCc2[nH]cnc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1625 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.56469	SlogP: 3.68307	Reactive groups: 0

Topological Properties
Globularity: 0.0281139	Sterimol/B1: 3.16088	Sterimol/B2: 3.74847	Sterimol/B3: 5.61782
Sterimol/B4: 8.19301	Sterimol/L: 16.0999

Surface and Volume Properties
Accessible surface: 621.181	Positive charged surface: 438.459	Negative charged surface: 170.782	Volume: 335.375
Hydrophobic surface: 528.303	Hydrophilic surface: 92.878

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03106859
PUBCHEM-ZINC04239399