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MMsINC code: MMs01939131

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1

InChI:

InChI=1/C22H27N5O/c1-3-7-19-17(2)25-22-20(18-8-5-4-6-9-18)16-24-27(22)21(19)23-10-11-26-12-14-28-15-13-26/h3-6,8-9,16,23H,1,7,10-15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.843 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.6383	SlogP: 1.9055	Reactive groups: 0

Topological Properties
Globularity: 0.0475783	Sterimol/B1: 2.80749	Sterimol/B2: 4.09838	Sterimol/B3: 4.24357
Sterimol/B4: 9.33262	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 693.453	Positive charged surface: 509.395	Negative charged surface: 184.058	Volume: 390.875
Hydrophobic surface: 592.149	Hydrophilic surface: 101.304

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:

MMs01939130
IBS-ZINC05323581