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MMsINC code: MMs00309798

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8984 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.66745	SlogP: 1.82038	Reactive groups: 0

Topological Properties
Globularity: 0.0284189	Sterimol/B1: 2.07065	Sterimol/B2: 2.75414	Sterimol/B3: 3.62791
Sterimol/B4: 12.597	Sterimol/L: 18.1339

Surface and Volume Properties
Accessible surface: 695.081	Positive charged surface: 500.954	Negative charged surface: 194.127	Volume: 389.5
Hydrophobic surface: 539.904	Hydrophilic surface: 155.177

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:

MMs00309797
ASINEX-ZINC04136202