MMsINC Database Search


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MMsINC code: MMs03319590

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1C(OC(=O)NC)c1ccccc1CC)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-12-8-4-5-9-13(12)16(23-18(21)19-2)17-20-14-10-6-7-11-15(14)22-17/h4-11,16H,3H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.751 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.8267	SlogP: 3.93107	Reactive groups: 0

Topological Properties
Globularity: 0.23075	Sterimol/B1: 2.4942	Sterimol/B2: 3.46569	Sterimol/B3: 6.4296
Sterimol/B4: 7.57977	Sterimol/L: 14.5382

Surface and Volume Properties
Accessible surface: 560.124	Positive charged surface: 363.867	Negative charged surface: 196.257	Volume: 300.5
Hydrophobic surface: 462.831	Hydrophilic surface: 97.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.