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MMsINC code: MMs01068181

Type: Ionized
Formula: C₁₉H₂₅N₄O₃+

SMILES:

O(C)c1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.726 kcal/mol

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

Topological Properties
Globularity: 0.0481807	Sterimol/B1: 2.40516	Sterimol/B2: 2.6362	Sterimol/B3: 5.299
Sterimol/B4: 7.06445	Sterimol/L: 20.4679

Surface and Volume Properties
Accessible surface: 658.355	Positive charged surface: 524.775	Negative charged surface: 133.579	Volume: 353.75
Hydrophobic surface: 557.896	Hydrophilic surface: 100.459

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:

MMs01068180
CHEMDIV-ZINC06950035