MMsINC Database Search


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MMsINC code: MMs03429047

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1NC(C)=C(CC)C(C(=O)c2cc(ccc2)CO)=C1N(C)C

InChI:

InChI=1/C18H22N2O3/c1-5-14-11(2)19-18(23)16(20(3)4)15(14)17(22)13-8-6-7-12(9-13)10-21/h6-9,21H,5,10H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.633 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.37197	SlogP: 2.2575	Reactive groups: 1

Topological Properties
Globularity: 0.195033	Sterimol/B1: 2.5329	Sterimol/B2: 2.80531	Sterimol/B3: 6.00998
Sterimol/B4: 8.62528	Sterimol/L: 14.2965

Surface and Volume Properties
Accessible surface: 548.755	Positive charged surface: 385.468	Negative charged surface: 163.287	Volume: 314.875
Hydrophobic surface: 389.681	Hydrophilic surface: 159.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.