MMsINC Database Search


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MMsINC code: MMs02271067

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C1N2C(CCC1C(OCC)=O)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C18H20N2O3/c1-2-23-18(22)13-7-8-15-16-12(9-10-20(15)17(13)21)11-5-3-4-6-14(11)19-16/h3-6,13,15,19H,2,7-10H2,1H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1667 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.09595	SlogP: 2.66227	Reactive groups: 0

Topological Properties
Globularity: 0.0541275	Sterimol/B1: 2.52834	Sterimol/B2: 3.96813	Sterimol/B3: 4.49171
Sterimol/B4: 4.71231	Sterimol/L: 17.315

Surface and Volume Properties
Accessible surface: 547.414	Positive charged surface: 371.293	Negative charged surface: 170.603	Volume: 298.625
Hydrophobic surface: 451.834	Hydrophilic surface: 95.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.