MMsINC Database Search


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MMsINC code: MMs00064957

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NCC(O)C)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O3/c1-10-3-5-13(6-4-10)17-9-12(7-14(17)19)15(20)16-8-11(2)18/h3-6,11-12,18H,7-9H2,1-2H3,(H,16,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7165 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.03938	SlogP: 0.84492	Reactive groups: 0

Topological Properties
Globularity: 0.0237603	Sterimol/B1: 3.10958	Sterimol/B2: 3.28111	Sterimol/B3: 3.31648
Sterimol/B4: 4.96026	Sterimol/L: 18.3535

Surface and Volume Properties
Accessible surface: 539.891	Positive charged surface: 356.104	Negative charged surface: 183.787	Volume: 272.625
Hydrophobic surface: 398.358	Hydrophilic surface: 141.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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.