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MMsINC code: MMs01578291

Type: Ionized
Formula: C₁₉H₂₅N₄O₃+

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O3/c1-25-15-6-7-17(26-2)16(13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.391 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -2.48494	SlogP: 0.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0428936	Sterimol/B1: 2.558	Sterimol/B2: 3.73974	Sterimol/B3: 3.87242
Sterimol/B4: 9.34879	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 659.892	Positive charged surface: 530.396	Negative charged surface: 129.496	Volume: 353.25
Hydrophobic surface: 570.926	Hydrophilic surface: 88.966

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:

MMs01578289
ENAMINE-ZINC05043356