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MMsINC code: MMs02168161

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O=C1N(NC(=O)C[NH+](CC)CC)C(=Nc2n(cnc12)-c1ccccc1)C

InChI:

InChI=1/C18H22N6O2/c1-4-22(5-2)11-15(25)21-24-13(3)20-17-16(18(24)26)19-12-23(17)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.095 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.6915	SlogP: 0.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0589819	Sterimol/B1: 2.52627	Sterimol/B2: 3.4431	Sterimol/B3: 4.50926
Sterimol/B4: 6.58612	Sterimol/L: 17.7902

Surface and Volume Properties
Accessible surface: 624.957	Positive charged surface: 396.895	Negative charged surface: 228.062	Volume: 349.5
Hydrophobic surface: 471.546	Hydrophilic surface: 153.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02168160
MAYBRIDGE-ZINC04335416