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MMsINC code: MMs00926384

Type: Ionized
Formula: C₂₂H₂₄N₃O₃+

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H23N3O3/c1-27-19-9-5-8-18(14-19)21-15-20(23-28-21)22(26)25-12-10-24(11-13-25)16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5347 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -4.46009	SlogP: 2.1575	Reactive groups: 0

Topological Properties
Globularity: 0.0364283	Sterimol/B1: 2.9021	Sterimol/B2: 2.96306	Sterimol/B3: 4.37582
Sterimol/B4: 8.04513	Sterimol/L: 19.6496

Surface and Volume Properties
Accessible surface: 677.382	Positive charged surface: 457.812	Negative charged surface: 219.57	Volume: 373.5
Hydrophobic surface: 593.201	Hydrophilic surface: 84.181

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:

MMs00926383
CHEMDIV-ZINC04101803