MMsINC Database Search


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MMsINC code: MMs02821071

Type: Neutral
Formula: C₂₁H₂₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)CNc1[n+]2c([nH]c1-c1ccccc1O)cccc2

InChI:

InChI=1/C21H19N3O2/c1-26-16-11-9-15(10-12-16)14-22-21-20(17-6-2-3-7-18(17)25)23-19-8-4-5-13-24(19)21/h2-13,22,25H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.651 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -5.54213	SlogP: 4.0131	Reactive groups: 0

Topological Properties
Globularity: 0.103975	Sterimol/B1: 3.46047	Sterimol/B2: 4.75181	Sterimol/B3: 6.63012
Sterimol/B4: 7.08093	Sterimol/L: 15.8721

Surface and Volume Properties
Accessible surface: 621.548	Positive charged surface: 414.955	Negative charged surface: 206.593	Volume: 337.5
Hydrophobic surface: 513.379	Hydrophilic surface: 108.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.