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MMsINC code: MMs01824806

Type: Ionized
Formula: C₂₂H₂₄N₅O+

SMILES:

O(C)c1cc2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C22H23N5O/c1-28-17-7-8-19-18(13-17)20-21(25-19)22(24-15-23-20)27-11-9-26(10-12-27)14-16-5-3-2-4-6-16/h2-8,13,15,25H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0577 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -4.47241	SlogP: 2.2912	Reactive groups: 0

Topological Properties
Globularity: 0.0339067	Sterimol/B1: 3.45427	Sterimol/B2: 3.46678	Sterimol/B3: 3.51499
Sterimol/B4: 8.43623	Sterimol/L: 19.7621

Surface and Volume Properties
Accessible surface: 658.962	Positive charged surface: 478.392	Negative charged surface: 175.144	Volume: 372.875
Hydrophobic surface: 545.278	Hydrophilic surface: 113.684

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:

MMs01824805
IBS-ZINC02290179