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MMsINC code: MMs01985680

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(NCCCN(CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C22H28N4O/c1-4-26(5-2)16-8-15-23-22-19-9-6-7-10-20(19)24-21(25-22)17-11-13-18(27-3)14-12-17/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2364 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.73226	SlogP: 4.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0359247	Sterimol/B1: 2.16427	Sterimol/B2: 4.95917	Sterimol/B3: 5.26398
Sterimol/B4: 10.4172	Sterimol/L: 17.3223

Surface and Volume Properties
Accessible surface: 699.877	Positive charged surface: 488.345	Negative charged surface: 199.947	Volume: 381.75
Hydrophobic surface: 599.229	Hydrophilic surface: 100.648

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

MMs01985681
IFLAB-ZINC01776895