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MMsINC code: MMs00547295

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)CN1CCN(CC1)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C22H24N4O/c1-17(27)23-20-9-6-18(7-10-20)16-25-12-14-26(15-13-25)22-11-8-19-4-2-3-5-21(19)24-22/h2-11H,12-16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.848 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.23617	SlogP: 3.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0740743	Sterimol/B1: 2.50352	Sterimol/B2: 3.38103	Sterimol/B3: 4.89764
Sterimol/B4: 6.74453	Sterimol/L: 20.5334

Surface and Volume Properties
Accessible surface: 648.93	Positive charged surface: 435.174	Negative charged surface: 208.473	Volume: 360.25
Hydrophobic surface: 562.542	Hydrophilic surface: 86.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00547296
CHEMBLOCK-ZINC04320819