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MMsINC code: MMs01906146

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O(C)c1cc2c(nc(nc2N2CC[NH+](CC2)CC)-c2ccccc2)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.646 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -5.50906	SlogP: 2.0388	Reactive groups: 0

Topological Properties
Globularity: 0.04535	Sterimol/B1: 2.77685	Sterimol/B2: 4.08782	Sterimol/B3: 5.73997
Sterimol/B4: 9.04834	Sterimol/L: 16.9946

Surface and Volume Properties
Accessible surface: 668.245	Positive charged surface: 514.08	Negative charged surface: 143.87	Volume: 384.5
Hydrophobic surface: 572.807	Hydrophilic surface: 95.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01906145
IBS-ZINC04898911