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MMsINC code: MMs01025786

Type: Ionized
Formula: C₂₀H₂₈N₅O₂+

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCC[NH+](CCCC)CC

InChI:

InChI=1/C20H27N5O2/c1-3-5-12-23(4-2)14-11-21-18(26)15-25-19-16(8-6-10-22-19)24-13-7-9-17(24)20(25)27/h6-10,13H,3-5,11-12,14-15H2,1-2H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7344 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -2.38799	SlogP: 0.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0966156	Sterimol/B1: 2.44021	Sterimol/B2: 2.49923	Sterimol/B3: 6.13489
Sterimol/B4: 8.40249	Sterimol/L: 17.1532

Surface and Volume Properties
Accessible surface: 674.876	Positive charged surface: 459.681	Negative charged surface: 215.195	Volume: 377.375
Hydrophobic surface: 504.637	Hydrophilic surface: 170.239

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:

MMs01025785
CHEMDIV-ZINC06797285