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MMsINC code: MMs00386630

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)CC)cc1)c1c2c(nccc2)ccc1

InChI:

InChI=1/C22H24N4O/c1-2-25-13-15-26(16-14-25)18-10-8-17(9-11-18)24-22(27)20-5-3-7-21-19(20)6-4-12-23-21/h3-12H,2,13-16H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.383 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.22037	SlogP: 2.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0332777	Sterimol/B1: 2.16558	Sterimol/B2: 4.71352	Sterimol/B3: 4.71804
Sterimol/B4: 5.09737	Sterimol/L: 21.0482

Surface and Volume Properties
Accessible surface: 657.697	Positive charged surface: 459.519	Negative charged surface: 192.768	Volume: 369.125
Hydrophobic surface: 548.903	Hydrophilic surface: 108.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00386629
ASINEX-ZINC04859354