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MMsINC code: MMs01832752

Type: Ionized
Formula: C₁₇H₂₆N₅O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCN1CC[NH+](CC1)C)C

InChI:

InChI=1/C17H25N5O/c1-13(23)18-14-4-5-16-15(12-14)19-17(21(16)3)6-7-22-10-8-20(2)9-11-22/h4-5,12H,6-11H2,1-3H3,(H,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6398 kcal/mol

Physical Properties
Molecular Weight: 316.429 g/mol	logS: -1.69512	SlogP: 0.26367	Reactive groups: 0

Topological Properties
Globularity: 0.0358006	Sterimol/B1: 2.55593	Sterimol/B2: 3.32656	Sterimol/B3: 3.63598
Sterimol/B4: 7.49502	Sterimol/L: 19.3853

Surface and Volume Properties
Accessible surface: 607.067	Positive charged surface: 482.645	Negative charged surface: 124.422	Volume: 327.375
Hydrophobic surface: 484.404	Hydrophilic surface: 122.663

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:

MMs01832751
IBS-ZINC02325207