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MMsINC code: MMs02257879

Type: Ionized
Formula: C₁₇H₂₄N₅O₂+

SMILES:

O(C(=O)c1ccc(Nc2nc(ncc2)N)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C17H23N5O2/c1-3-22(4-2)11-12-24-16(23)13-5-7-14(8-6-13)20-15-9-10-19-17(18)21-15/h5-10H,3-4,11-12H2,1-2H3,(H3,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8107 kcal/mol

Physical Properties
Molecular Weight: 330.412 g/mol	logS: -3.45159	SlogP: 0.8839	Reactive groups: 0

Topological Properties
Globularity: 0.0577094	Sterimol/B1: 2.53562	Sterimol/B2: 5.00348	Sterimol/B3: 5.10124
Sterimol/B4: 6.15403	Sterimol/L: 16.8426

Surface and Volume Properties
Accessible surface: 617.729	Positive charged surface: 446.441	Negative charged surface: 171.288	Volume: 333.5
Hydrophobic surface: 402.036	Hydrophilic surface: 215.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02257878
NCID-ZINC01605706