MMsINC Database Search


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MMsINC code: MMs02005072

Type: Neutral
Formula: C₂₃H₂₃N₂O₄+

SMILES:

O(C)c1cc(ccc1OC)C(=O)C[n+]1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-28-21-9-8-19(14-22(21)29-2)20(26)16-25-12-10-18(11-13-25)23(27)24-15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.948 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -4.1104	SlogP: 3.337	Reactive groups: 0

Topological Properties
Globularity: 0.0585231	Sterimol/B1: 2.7218	Sterimol/B2: 3.06928	Sterimol/B3: 6.00529
Sterimol/B4: 6.49069	Sterimol/L: 21.4789

Surface and Volume Properties
Accessible surface: 717.753	Positive charged surface: 494.12	Negative charged surface: 223.633	Volume: 380.5
Hydrophobic surface: 596.452	Hydrophilic surface: 121.301

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.