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MMsINC code: MMs00565591

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(C)c1cccc(CNc2cc3nc(n(c3cc2)C)CN2CCCCC2)c1O

InChI:

InChI=1/C22H28N4O2/c1-25-19-10-9-17(23-14-16-7-6-8-20(28-2)22(16)27)13-18(19)24-21(25)15-26-11-4-3-5-12-26/h6-10,13,23,27H,3-5,11-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5253 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.4088	SlogP: 4.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0370556	Sterimol/B1: 2.37556	Sterimol/B2: 2.76098	Sterimol/B3: 4.60875
Sterimol/B4: 7.98371	Sterimol/L: 20.4944

Surface and Volume Properties
Accessible surface: 692.102	Positive charged surface: 532.082	Negative charged surface: 160.02	Volume: 382.5
Hydrophobic surface: 602.481	Hydrophilic surface: 89.621

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

MMs00565592
CHEMBLOCK-ZINC04625754