MMsINC Database Search


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MMsINC code: MMs00367013

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NC(COC)C)c1ccccc1

InChI:

InChI=1/C15H20N2O3/c1-11(10-20-2)16-15(19)12-8-14(18)17(9-12)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,16,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.858 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.91064	SlogP: 1.1906	Reactive groups: 0

Topological Properties
Globularity: 0.0255526	Sterimol/B1: 2.20207	Sterimol/B2: 2.72738	Sterimol/B3: 3.36669
Sterimol/B4: 6.38342	Sterimol/L: 17.5555

Surface and Volume Properties
Accessible surface: 534.93	Positive charged surface: 377.419	Negative charged surface: 157.51	Volume: 273.75
Hydrophobic surface: 445.479	Hydrophilic surface: 89.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.