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MMsINC code: MMs00282830

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C22H26N4O2/c1-3-25(4-2)15-14-23-20(27)16-26-22(28)19-13-9-8-12-18(19)21(24-26)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8662 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.55385	SlogP: 0.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0964226	Sterimol/B1: 2.75241	Sterimol/B2: 3.95734	Sterimol/B3: 5.42356
Sterimol/B4: 8.51265	Sterimol/L: 16.5308

Surface and Volume Properties
Accessible surface: 694.498	Positive charged surface: 463.522	Negative charged surface: 230.976	Volume: 387.875
Hydrophobic surface: 556.949	Hydrophilic surface: 137.549

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

search links for this molecule:

Parent related molecule:

MMs00282829
ASINEX-ZINC02990400