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MMsINC code: MMs01929720

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CCN1CCCC1

InChI:

InChI=1/C22H26N4O2/c1-25-19-10-9-16(23-22(27)17-7-3-4-8-20(17)28-2)15-18(19)24-21(25)11-14-26-12-5-6-13-26/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.691 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.03608	SlogP: 3.83167	Reactive groups: 0

Topological Properties
Globularity: 0.0209589	Sterimol/B1: 2.26134	Sterimol/B2: 2.96747	Sterimol/B3: 3.78142
Sterimol/B4: 8.18713	Sterimol/L: 21.0398

Surface and Volume Properties
Accessible surface: 693.318	Positive charged surface: 516.534	Negative charged surface: 176.784	Volume: 378.375
Hydrophobic surface: 630.54	Hydrophilic surface: 62.778

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

MMs01929721
IBS-ZINC05205677