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MMsINC code: MMs00668804

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H24N4O/c27-22-19-10-4-5-11-20(19)23-21(24-22)17-26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2,(H,23,24,27)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.137 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.40979	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.0806069	Sterimol/B1: 3.07232	Sterimol/B2: 3.75491	Sterimol/B3: 4.92042
Sterimol/B4: 7.89433	Sterimol/L: 17.297

Surface and Volume Properties
Accessible surface: 656.421	Positive charged surface: 435.596	Negative charged surface: 220.825	Volume: 362.625
Hydrophobic surface: 556.491	Hydrophilic surface: 99.93

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

MMs00668805
CHEMBRIDGE-ZINC01136947