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MMsINC code: MMs01780444

Type: Ionized
Formula: C₂₂H₂₉N₅O+2

SMILES:

O1CC[NH+](CC1)CCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1CC

InChI:

InChI=1/C22H27N5O/c1-3-17-16(2)18(15-23)22-25-19-7-4-5-8-20(19)27(22)21(17)24-9-6-10-26-11-13-28-14-12-26/h4-5,7-8H,3,6,9-14H2,1-2H3,(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3469 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -5.37339	SlogP: 1.36617	Reactive groups: 0

Topological Properties
Globularity: 0.180441	Sterimol/B1: 2.51742	Sterimol/B2: 3.04724	Sterimol/B3: 6.87206
Sterimol/B4: 9.33789	Sterimol/L: 15.2946

Surface and Volume Properties
Accessible surface: 655.356	Positive charged surface: 483.861	Negative charged surface: 171.495	Volume: 391.375
Hydrophobic surface: 478.749	Hydrophilic surface: 176.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

MMs01780443
IBS-ZINC01905349