MMsINC Database Search


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MMsINC code: MMs02044025

Type: Ionized
Formula: C₂₂H₂₅N₂O₄+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)C)C(=O)/C/1=C\c1cc(OC)ccc1

InChI:

InChI=1/C22H24N2O4/c1-23-8-10-24(11-9-23)14-18-19(25)7-6-17-21(26)20(28-22(17)18)13-15-4-3-5-16(12-15)27-2/h3-7,12-13,25H,8-11,14H2,1-2H3/p+1/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1642 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.13071	SlogP: 1.6137	Reactive groups: 1

Topological Properties
Globularity: 0.105483	Sterimol/B1: 2.27707	Sterimol/B2: 2.32291	Sterimol/B3: 4.77877
Sterimol/B4: 11.5241	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 628.315	Positive charged surface: 474.339	Negative charged surface: 153.975	Volume: 375.25
Hydrophobic surface: 527.813	Hydrophilic surface: 100.502

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

search links for this molecule:

Parent related molecule:

MMs02044024
IFLAB-ZINC04339801