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MMsINC code: MMs01194443

Type: Ionized
Formula: C₂₃H₂₉N₄O₃+

SMILES:

o1cccc1C(=O)N(Cc1nccn1Cc1ccccc1C)CC[NH+]1CCOCC1

InChI:

InChI=1/C23H28N4O3/c1-19-5-2-3-6-20(19)17-26-9-8-24-22(26)18-27(23(28)21-7-4-14-30-21)11-10-25-12-15-29-16-13-25/h2-9,14H,10-13,15-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0887 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -3.68134	SlogP: 1.92312	Reactive groups: 0

Topological Properties
Globularity: 0.11446	Sterimol/B1: 2.43307	Sterimol/B2: 4.1113	Sterimol/B3: 5.57793
Sterimol/B4: 8.4873	Sterimol/L: 15.6622

Surface and Volume Properties
Accessible surface: 652.913	Positive charged surface: 484.763	Negative charged surface: 168.15	Volume: 409.75
Hydrophobic surface: 583.983	Hydrophilic surface: 68.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01194441
COMGENEX-ZINC06723700