MMsINC Database Search


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MMsINC code: MMs01397342

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(NC(=O)c1ncccc1)C

InChI:

InChI=1/C18H22N2O3/c1-4-22-16-10-9-14(12-17(16)23-5-2)13(3)20-18(21)15-8-6-7-11-19-15/h6-13H,4-5H2,1-3H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9492 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.27608	SlogP: 3.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0780895	Sterimol/B1: 2.56023	Sterimol/B2: 3.41444	Sterimol/B3: 4.70522
Sterimol/B4: 9.25171	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 618.423	Positive charged surface: 423.515	Negative charged surface: 194.908	Volume: 316.125
Hydrophobic surface: 492.025	Hydrophilic surface: 126.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.