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MMsINC code: MMs02046105

Type: Ionized
Formula: C₁₉H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H24N6O/c1-15-3-5-16(6-4-15)25-19-17(13-23-25)18(21-14-22-19)20-7-2-8-24-9-11-26-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1984 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -4.00122	SlogP: 0.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0129446	Sterimol/B1: 3.14262	Sterimol/B2: 3.30805	Sterimol/B3: 3.87607
Sterimol/B4: 5.14148	Sterimol/L: 22.1034

Surface and Volume Properties
Accessible surface: 660.153	Positive charged surface: 513.141	Negative charged surface: 140.754	Volume: 352.375
Hydrophobic surface: 539.172	Hydrophilic surface: 120.981

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:

MMs02046104
IFLAB-ZINC04354908