MMsINC Database Search


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MMsINC code: MMs01925041

Type: Neutral
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C22H23N3O2/c1-16-6-3-4-7-19(16)23-21(26)15-24-14-20(25-13-5-8-22(24)25)17-9-11-18(27-2)12-10-17/h3-4,6-7,9-12,14H,5,8,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.213 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -4.57265	SlogP: 3.87729	Reactive groups: 0

Topological Properties
Globularity: 0.0693542	Sterimol/B1: 2.96531	Sterimol/B2: 5.08311	Sterimol/B3: 5.08494
Sterimol/B4: 5.59568	Sterimol/L: 19.64

Surface and Volume Properties
Accessible surface: 655.265	Positive charged surface: 463.54	Negative charged surface: 191.724	Volume: 362.25
Hydrophobic surface: 585.664	Hydrophilic surface: 69.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.