MMsINC Database Search


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MMsINC code: MMs01299734

Type: Neutral
Formula: C₂₃H₂₁N₂O₄+

SMILES:

O1CCOc2c1cc(cc2)C(=O)C[n+]1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H20N2O4/c26-20(19-6-7-21-22(14-19)29-13-12-28-21)16-25-10-8-18(9-11-25)23(27)24-15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.362 kcal/mol

Physical Properties
Molecular Weight: 389.431 g/mol	logS: -4.25924	SlogP: 3.091	Reactive groups: 0

Topological Properties
Globularity: 0.0396258	Sterimol/B1: 2.69953	Sterimol/B2: 3.02042	Sterimol/B3: 4.44812
Sterimol/B4: 7.016	Sterimol/L: 21.5177

Surface and Volume Properties
Accessible surface: 688.774	Positive charged surface: 453.092	Negative charged surface: 235.682	Volume: 370.75
Hydrophobic surface: 565.499	Hydrophilic surface: 123.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.