MMsINC Database Search


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MMsINC code: MMs02403180

Type: Ionized
Formula: C₂₂H₂₈NO₄+

SMILES:

O(C)c1cc2c(cc1OC)CC1[NH+](CCc3cc(OC)c(OC)cc13)C2C

InChI:

InChI=1/C22H27NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h9-13,18H,6-8H2,1-5H3/p+1/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.065 kcal/mol

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -3.89631	SlogP: 2.71134	Reactive groups: 0

Topological Properties
Globularity: 0.039523	Sterimol/B1: 2.38744	Sterimol/B2: 2.52362	Sterimol/B3: 4.02935
Sterimol/B4: 9.23227	Sterimol/L: 18.5809

Surface and Volume Properties
Accessible surface: 649.645	Positive charged surface: 551.776	Negative charged surface: 97.8693	Volume: 373.375
Hydrophobic surface: 594.835	Hydrophilic surface: 54.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02403179
NCID-ZINC04772994