MMsINC Database Search


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MMsINC code: MMs00390794

Type: Ionized
Formula: C₂₁H₂₃N₂O₄+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC[NH+](C)C)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)12-13-23-18(14-8-10-16(24)11-9-14)17(20(26)21(23)27)19(25)15-6-4-3-5-7-15/h3-11,18,24,26H,12-13H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6412 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -3.37415	SlogP: 1.2105	Reactive groups: 1

Topological Properties
Globularity: 0.178899	Sterimol/B1: 3.99261	Sterimol/B2: 4.67292	Sterimol/B3: 5.63179
Sterimol/B4: 6.07337	Sterimol/L: 15.0074

Surface and Volume Properties
Accessible surface: 614.175	Positive charged surface: 421.188	Negative charged surface: 192.987	Volume: 362.75
Hydrophobic surface: 403.127	Hydrophilic surface: 211.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00390790
ASINEX-ZINC04871016