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MMsINC code: MMs00356554

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1cc(NC(=O)CN2CCC(n3c4c(nc3)cccc4)CC2)ccc1

InChI:

InChI=1/C21H24N4O2/c1-27-18-6-4-5-16(13-18)23-21(26)14-24-11-9-17(10-12-24)25-15-22-19-7-2-3-8-20(19)25/h2-8,13,15,17H,9-12,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1483 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.19567	SlogP: 3.416	Reactive groups: 0

Topological Properties
Globularity: 0.0452615	Sterimol/B1: 2.48344	Sterimol/B2: 3.65911	Sterimol/B3: 3.70351
Sterimol/B4: 7.34837	Sterimol/L: 19.7555

Surface and Volume Properties
Accessible surface: 650.446	Positive charged surface: 462.468	Negative charged surface: 187.977	Volume: 359
Hydrophobic surface: 572.793	Hydrophilic surface: 77.653

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

MMs00356555
ASINEX-ZINC04618635