MMsINC Database Search


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MMsINC code: MMs03427207

Type: Tautomer
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C(=O)c1c(C)c([nH]c1C)\C=C\1/N=C(C)C(CC)=C/1C)CC

InChI:

InChI=1/C18H24N2O2/c1-7-14-10(3)15(19-12(14)5)9-16-11(4)17(13(6)20-16)18(21)22-8-2/h9,20H,7-8H2,1-6H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3787 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.34601	SlogP: 4.35014	Reactive groups: 0

Topological Properties
Globularity: 0.0639271	Sterimol/B1: 2.13333	Sterimol/B2: 3.43664	Sterimol/B3: 5.24601
Sterimol/B4: 5.79363	Sterimol/L: 17.3363

Surface and Volume Properties
Accessible surface: 584.037	Positive charged surface: 374.322	Negative charged surface: 209.714	Volume: 315.5
Hydrophobic surface: 470.39	Hydrophilic surface: 113.647

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

MMs03427205
PUBCHEM-ZINC05882814