MMsINC Database Search


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MMsINC code: MMs02332741

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCCO

InChI:

InChI=1/C16H20N2O3/c19-8-4-3-7-13-15-11(9-14(17-13)16(20)21)10-5-1-2-6-12(10)18-15/h1-2,5-6,13-14,17-19H,3-4,7-9H2,(H,20,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2776 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.15068	SlogP: 2.06597	Reactive groups: 0

Topological Properties
Globularity: 0.0401955	Sterimol/B1: 2.52856	Sterimol/B2: 3.56129	Sterimol/B3: 4.02863
Sterimol/B4: 8.2248	Sterimol/L: 16.3856

Surface and Volume Properties
Accessible surface: 545.08	Positive charged surface: 364.423	Negative charged surface: 174.814	Volume: 278
Hydrophobic surface: 365.561	Hydrophilic surface: 179.519

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.