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MMsINC code: MMs00386967

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCN(CC1)C(=O)CCc1ccccc1

InChI:

InChI=1/C22H24N4O2/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/h1-9H,10-16H2,(H,23,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3318 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -3.99166	SlogP: 0.81987	Reactive groups: 0

Topological Properties
Globularity: 0.0742228	Sterimol/B1: 2.72019	Sterimol/B2: 3.1721	Sterimol/B3: 5.09481
Sterimol/B4: 7.05381	Sterimol/L: 18.929

Surface and Volume Properties
Accessible surface: 685.97	Positive charged surface: 458.924	Negative charged surface: 227.045	Volume: 377.125
Hydrophobic surface: 555.087	Hydrophilic surface: 130.883

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:

MMs00386966
ASINEX-ZINC04859910