MMsINC Database Search


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MMsINC code: MMs00326702

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCOCC)c1C

InChI:

InChI=1/C16H20N2O3/c1-3-20-11-7-10-17-16(19)14-12(2)21-18-15(14)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.87 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.55755	SlogP: 2.80642	Reactive groups: 0

Topological Properties
Globularity: 0.040788	Sterimol/B1: 2.11118	Sterimol/B2: 4.61471	Sterimol/B3: 5.42958
Sterimol/B4: 7.10565	Sterimol/L: 16.5711

Surface and Volume Properties
Accessible surface: 569.643	Positive charged surface: 357.985	Negative charged surface: 211.658	Volume: 289.5
Hydrophobic surface: 475.248	Hydrophilic surface: 94.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.