MMsINC Database Search


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MMsINC code: MMs01247470

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C21H21N2O2/c1-25-18-11-9-17(10-12-18)20(24)15-22-14-19(16-6-3-2-4-7-16)23-13-5-8-21(22)23/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.656 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.515	SlogP: 3.81307	Reactive groups: 0

Topological Properties
Globularity: 0.0489009	Sterimol/B1: 2.47572	Sterimol/B2: 4.83594	Sterimol/B3: 4.84196
Sterimol/B4: 6.63407	Sterimol/L: 19.1581

Surface and Volume Properties
Accessible surface: 607.007	Positive charged surface: 417.007	Negative charged surface: 190	Volume: 336.125
Hydrophobic surface: 539.858	Hydrophilic surface: 67.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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.