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MMsINC code: MMs00917408

Type: Ionized
Formula: C₂₁H₂₄N₅O+

SMILES:

O=C(Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)cc1)c1cccnc1

InChI:

InChI=1/C21H23N5O/c1-15-12-20(26-10-8-25(2)9-11-26)24-19-6-5-17(13-18(15)19)23-21(27)16-4-3-7-22-14-16/h3-7,12-14H,8-11H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.815 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -3.4202	SlogP: 1.52522	Reactive groups: 0

Topological Properties
Globularity: 0.0369929	Sterimol/B1: 2.29947	Sterimol/B2: 3.21393	Sterimol/B3: 4.18841
Sterimol/B4: 7.46249	Sterimol/L: 20.4131

Surface and Volume Properties
Accessible surface: 652.627	Positive charged surface: 486.836	Negative charged surface: 160.262	Volume: 364
Hydrophobic surface: 517.91	Hydrophilic surface: 134.717

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:

MMs00917407
CHEMDIV-ZINC03894771