MMsINC Database Search


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MMsINC code: MMs01045284

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H18N2O3/c1-3-22-17-7-5-4-6-14(17)19-18(21)11-15-13-10-12(2)8-9-16(13)23-20-15/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8538 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.9138	SlogP: 3.71609	Reactive groups: 0

Topological Properties
Globularity: 0.101985	Sterimol/B1: 2.10483	Sterimol/B2: 3.65976	Sterimol/B3: 4.65028
Sterimol/B4: 8.16701	Sterimol/L: 15.3414

Surface and Volume Properties
Accessible surface: 584.094	Positive charged surface: 358.793	Negative charged surface: 221.891	Volume: 300.5
Hydrophobic surface: 498.832	Hydrophilic surface: 85.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.