MMsINC Database Search


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MMsINC code: MMs02180375

Type: Ionized
Formula: C₂₆H₂₆N₂O₃

SMILES:

O1C2=CC(=[N+](CC)CC)C=CC2=C(c2c1cc(NCC)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C26H26N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16H,4-6H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.671 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.70048	SlogP: 3.44049	Reactive groups: 0

Topological Properties
Globularity: 0.0749825	Sterimol/B1: 3.31305	Sterimol/B2: 4.43203	Sterimol/B3: 4.48573
Sterimol/B4: 10.9548	Sterimol/L: 17.9479

Surface and Volume Properties
Accessible surface: 703.511	Positive charged surface: 457.18	Negative charged surface: 244.374	Volume: 416.75
Hydrophobic surface: 555.007	Hydrophilic surface: 148.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02180374
MDPI-ZINC03846903