MMsINC Database Search


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MMsINC code: MMs00930990

Type: Tautomer
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1CC(O)C(O)C(O)C1N1CCc2c1cc1c(nc(cc1C)C)c2

InChI:

InChI=1/C18H22N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h5-7,15-18,21-23H,3-4,8H2,1-2H3/t15-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.263 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.4366	SlogP: 0.65311	Reactive groups: 0

Topological Properties
Globularity: 0.0799178	Sterimol/B1: 2.09146	Sterimol/B2: 2.57777	Sterimol/B3: 4.52303
Sterimol/B4: 8.26119	Sterimol/L: 15.3136

Surface and Volume Properties
Accessible surface: 549.219	Positive charged surface: 398.447	Negative charged surface: 145.852	Volume: 311.625
Hydrophobic surface: 401.958	Hydrophilic surface: 147.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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:

MMs00930989
CHEMDIV-ZINC04178308