MMsINC Database Search


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MMsINC code: MMs02604773

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(CNc1c2c(nc(C)c1CCC(O)=O)cccc2)C

InChI:

InChI=1/C16H20N2O3/c1-10(19)9-17-16-12(7-8-15(20)21)11(2)18-14-6-4-3-5-13(14)16/h3-6,10,19H,7-9H2,1-2H3,(H,17,18)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.046 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.12073	SlogP: 2.35309	Reactive groups: 0

Topological Properties
Globularity: 0.153554	Sterimol/B1: 2.5686	Sterimol/B2: 3.38637	Sterimol/B3: 4.75196
Sterimol/B4: 9.2111	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 531.834	Positive charged surface: 340.474	Negative charged surface: 187.166	Volume: 283.75
Hydrophobic surface: 339.774	Hydrophilic surface: 192.06

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

MMs02604774
OTAVA-ZINC05610215