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MMsINC code: MMs01868684

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O=C(CN1CCC(N2CCCCC2)(CC1)C(=O)N)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H30N4O2/c1-16-20(17-7-3-4-8-18(17)24-16)19(27)15-25-13-9-22(10-14-25,21(23)28)26-11-5-2-6-12-26/h3-4,7-8,24H,2,5-6,9-15H2,1H3,(H2,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.434 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.67395	SlogP: 2.46482	Reactive groups: 0

Topological Properties
Globularity: 0.0737338	Sterimol/B1: 2.18516	Sterimol/B2: 2.92569	Sterimol/B3: 5.06642
Sterimol/B4: 7.84405	Sterimol/L: 18.582

Surface and Volume Properties
Accessible surface: 642.388	Positive charged surface: 443.905	Negative charged surface: 193.573	Volume: 379
Hydrophobic surface: 518.948	Hydrophilic surface: 123.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01868685
IBS-ZINC02452755