MMsINC Database Search


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MMsINC code: MMs03913488

Type: Ionized
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1c2c([n+](CC[O-])c1\C=C(\C=C/1\Oc3c(N\1CCO)cccc3)/C)cccc2

InChI:

InChI=1/C22H22N2O4/c1-16(14-21-23(10-12-25)17-6-2-4-8-19(17)27-21)15-22-24(11-13-26)18-7-3-5-9-20(18)28-22/h2-9,14-15,25H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1445 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.06106	SlogP: 3.5532	Reactive groups: 0

Topological Properties
Globularity: 0.285868	Sterimol/B1: 2.15288	Sterimol/B2: 2.69807	Sterimol/B3: 6.67627
Sterimol/B4: 10.1355	Sterimol/L: 12.8767

Surface and Volume Properties
Accessible surface: 610.491	Positive charged surface: 354.484	Negative charged surface: 256.007	Volume: 367.25
Hydrophobic surface: 499.772	Hydrophilic surface: 110.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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:

MMs03913487
SIAL-ZINC00639111