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MMsINC code: MMs02170873

Type: Ionized
Formula: C₂₁H₂₄N₅O+

SMILES:

O=C(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C21H23N5O/c1-25-10-12-26(13-11-25)17-8-6-16(7-9-17)14-23-21(27)20-15-22-18-4-2-3-5-19(18)24-20/h2-9,15H,10-14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.449 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -2.70078	SlogP: 1.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0508341	Sterimol/B1: 3.14351	Sterimol/B2: 3.485	Sterimol/B3: 4.19391
Sterimol/B4: 7.86246	Sterimol/L: 18.1472

Surface and Volume Properties
Accessible surface: 667.556	Positive charged surface: 492.29	Negative charged surface: 175.267	Volume: 364
Hydrophobic surface: 517.061	Hydrophilic surface: 150.495

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:

MMs02170872
MAYBRIDGE-ZINC04362558