MMsINC Database Search


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MMsINC code: MMs00306754

Type: Neutral
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1-c1ccccc1)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C21H21N3O/c1-23(2)18-12-14-24(15-13-18)16-21(25)22-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.488 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -4.34658	SlogP: 3.6122	Reactive groups: 0

Topological Properties
Globularity: 0.0546866	Sterimol/B1: 3.16088	Sterimol/B2: 4.50555	Sterimol/B3: 5.32906
Sterimol/B4: 5.92769	Sterimol/L: 17.8627

Surface and Volume Properties
Accessible surface: 618.475	Positive charged surface: 434.38	Negative charged surface: 180.026	Volume: 341.5
Hydrophobic surface: 563.524	Hydrophilic surface: 54.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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.