MMsINC Database Search


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MMsINC code: MMs01391668

Type: Tautomer
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)N(C)C1CCN(CC1)C

InChI:

InChI=1/C18H26N2O3/c1-19-11-9-15(10-12-19)20(2)18(21)8-6-14-5-7-16(22-3)13-17(14)23-4/h5-8,13,15H,9-12H2,1-4H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0602 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.48187	SlogP: 2.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0320597	Sterimol/B1: 3.62004	Sterimol/B2: 3.62838	Sterimol/B3: 4.47249
Sterimol/B4: 5.98213	Sterimol/L: 18.9552

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 493.725	Negative charged surface: 110.416	Volume: 327.125
Hydrophobic surface: 558.49	Hydrophilic surface: 45.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01391667
ENAMINE-ZINC03354378