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MMsINC code: MMs00386969

Type: Ionized
Formula: C₂₂H₂₃N₄O₂+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCN(CC1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C22H22N4O2/c27-21(11-10-17-6-2-1-3-7-17)26-14-12-25(13-15-26)16-20-23-19-9-5-4-8-18(19)22(28)24-20/h1-11H,12-16H2,(H,23,24,28)/p+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9328 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -4.55409	SlogP: 0.9005	Reactive groups: 0

Topological Properties
Globularity: 0.0506161	Sterimol/B1: 3.21891	Sterimol/B2: 4.09555	Sterimol/B3: 4.83672
Sterimol/B4: 5.05689	Sterimol/L: 21.3463

Surface and Volume Properties
Accessible surface: 667.872	Positive charged surface: 428.475	Negative charged surface: 239.397	Volume: 372.625
Hydrophobic surface: 536.602	Hydrophilic surface: 131.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00386968
ASINEX-ZINC04859911