MMsINC Database Search


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MMsINC code: MMs01993033

Type: Neutral
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O(CC)c1ccc(cc1)C(=O)C[n+]1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H22N2O3/c1-2-28-21-10-8-19(9-11-21)22(26)17-25-14-12-20(13-15-25)23(27)24-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.381 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -4.38723	SlogP: 3.7185	Reactive groups: 0

Topological Properties
Globularity: 0.0353608	Sterimol/B1: 3.44407	Sterimol/B2: 3.80188	Sterimol/B3: 4.57737
Sterimol/B4: 6.13314	Sterimol/L: 22.4775

Surface and Volume Properties
Accessible surface: 707.662	Positive charged surface: 448.834	Negative charged surface: 258.828	Volume: 376.875
Hydrophobic surface: 569.891	Hydrophilic surface: 137.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.