MMsINC Database Search


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MMsINC code: MMs00410996

Type: Neutral
Formula: C₂₁H₂₁N₂O+

SMILES:

O=C(C[n+]1ccc(N(C)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H21N2O/c1-22(2)20-12-14-23(15-13-20)16-21(24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.919 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -4.4494	SlogP: 3.8564	Reactive groups: 0

Topological Properties
Globularity: 0.0342958	Sterimol/B1: 2.3608	Sterimol/B2: 3.50321	Sterimol/B3: 3.96402
Sterimol/B4: 4.8987	Sterimol/L: 20.5539

Surface and Volume Properties
Accessible surface: 606.688	Positive charged surface: 400.931	Negative charged surface: 193.82	Volume: 330.875
Hydrophobic surface: 548.638	Hydrophilic surface: 58.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.