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MMsINC code: MMs00844299

Type: Ionized
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C(N)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C18H21N5O2/c19-18(25)14-4-6-15(7-5-14)21-17(24)13-22-9-11-23(12-10-22)16-3-1-2-8-20-16/h1-8H,9-13H2,(H2,19,25)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9885 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -2.6363	SlogP: -0.4759	Reactive groups: 0

Topological Properties
Globularity: 0.0376697	Sterimol/B1: 2.18721	Sterimol/B2: 2.45558	Sterimol/B3: 4.84642
Sterimol/B4: 5.17664	Sterimol/L: 20.9859

Surface and Volume Properties
Accessible surface: 618.441	Positive charged surface: 440.965	Negative charged surface: 177.476	Volume: 331.5
Hydrophobic surface: 428.369	Hydrophilic surface: 190.072

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:

MMs00844298
CHEMDIV-ZINC00224490