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MMsINC code: MMs00083368

Type: Ionized
Formula: C₁₅H₂₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C[NH+]1CCCCC1)C

InChI:

InChI=1/C15H23N5O3/c1-17-13-12(14(22)18(2)15(17)23)20(10-16-13)9-11(21)8-19-6-4-3-5-7-19/h10-11,21H,3-9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4044 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -1.11344	SlogP: -0.779	Reactive groups: 0

Topological Properties
Globularity: 0.0827628	Sterimol/B1: 3.00228	Sterimol/B2: 4.10728	Sterimol/B3: 4.90063
Sterimol/B4: 6.0457	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 559.997	Positive charged surface: 478.768	Negative charged surface: 81.2293	Volume: 307.5
Hydrophobic surface: 444.976	Hydrophilic surface: 115.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00083367
ASINEX-ZINC00164075