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MMsINC code: MMs00406772

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(CC(=O)Nc1nc2c(n1CCN1CCCCC1)cccc2)c1ccccc1

InChI:

InChI=1/C22H26N4O2/c27-21(17-28-18-9-3-1-4-10-18)24-22-23-19-11-5-6-12-20(19)26(22)16-15-25-13-7-2-8-14-25/h1,3-6,9-12H,2,7-8,13-17H2,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5018 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.99918	SlogP: 3.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0365961	Sterimol/B1: 3.35479	Sterimol/B2: 3.36506	Sterimol/B3: 5.38779
Sterimol/B4: 9.52001	Sterimol/L: 17.0903

Surface and Volume Properties
Accessible surface: 692.085	Positive charged surface: 464.217	Negative charged surface: 227.868	Volume: 377.5
Hydrophobic surface: 618.921	Hydrophilic surface: 73.164

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

MMs00406773
ASINEX-ZINC04941677