MMsINC Database Search


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MMsINC code: MMs00276675

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(CNCCC(O)=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2O3/c21-13(11-19-10-9-18(22)23)12-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,13,19,21H,9-12H2,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5993 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.85763	SlogP: 2.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0454304	Sterimol/B1: 2.52562	Sterimol/B2: 3.02122	Sterimol/B3: 3.8638
Sterimol/B4: 8.895	Sterimol/L: 17.1869

Surface and Volume Properties
Accessible surface: 577.827	Positive charged surface: 348	Negative charged surface: 218.971	Volume: 306.125
Hydrophobic surface: 436.489	Hydrophilic surface: 141.338

Pharmacophoric Properties
Hydrogen bond donors: 4	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.