MMsINC Database Search


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MMsINC code: MMs01842496

Type: Neutral
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(CC)c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.471 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -4.73939	SlogP: 3.95897	Reactive groups: 0

Topological Properties
Globularity: 0.0715121	Sterimol/B1: 2.54084	Sterimol/B2: 4.47585	Sterimol/B3: 5.92074
Sterimol/B4: 6.71066	Sterimol/L: 20.0387

Surface and Volume Properties
Accessible surface: 676.394	Positive charged surface: 466.603	Negative charged surface: 209.791	Volume: 365.25
Hydrophobic surface: 573.676	Hydrophilic surface: 102.718

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.