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IBS-ZINC02194909

MMsINC code: MMs01798535

Type: Ionized
Formula: C₂₂H₂₅N₆O+

SMILES:

o1cccc1CNc1nc(NCc2ncccc2)c(c2c1C[NH+](CC2)CC)C#N

InChI:

InChI=1/C22H24N6O/c1-2-28-10-8-18-19(12-23)21(25-13-16-6-3-4-9-24-16)27-22(20(18)15-28)26-14-17-7-5-11-29-17/h3-7,9,11H,2,8,10,13-15H2,1H3,(H2,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -3.2334	SlogP: 2.92555	Reactive groups: 0

Topological Properties
Globularity: 0.0215163	Sterimol/B1: 2.54157	Sterimol/B2: 3.90042	Sterimol/B3: 4.15817
Sterimol/B4: 11.1685	Sterimol/L: 18.7559

Surface and Volume Properties
Accessible surface: 705.55	Positive charged surface: 471.798	Negative charged surface: 233.752	Volume: 390.875
Hydrophobic surface: 549.825	Hydrophilic surface: 155.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01798534
IBS-ZINC02194909