MMsINC Database Search


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MMsINC code: MMs02333561

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1NC(Cc1ccccc1)C(OCC)=O)cccc2

InChI:

InChI=1/C18H18N2O3/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9431 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.97784	SlogP: 3.41407	Reactive groups: 0

Topological Properties
Globularity: 0.141688	Sterimol/B1: 2.50336	Sterimol/B2: 3.58834	Sterimol/B3: 3.98834
Sterimol/B4: 11.1339	Sterimol/L: 14.7211

Surface and Volume Properties
Accessible surface: 584.49	Positive charged surface: 357.925	Negative charged surface: 226.565	Volume: 303.75
Hydrophobic surface: 486.045	Hydrophilic surface: 98.445

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.