MMsINC Database Search


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MMsINC code: MMs03708556

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1NC(=O)N(C2=C1c1c(CCC2)cccc1)COCC

InChI:

InChI=1/C16H18N2O3/c1-2-21-10-18-13-9-5-7-11-6-3-4-8-12(11)14(13)15(19)17-16(18)20/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1566 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.13971	SlogP: 2.27977	Reactive groups: 0

Topological Properties
Globularity: 0.198823	Sterimol/B1: 2.25564	Sterimol/B2: 4.32483	Sterimol/B3: 5.0423
Sterimol/B4: 5.82425	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 490.856	Positive charged surface: 319.064	Negative charged surface: 171.792	Volume: 270.625
Hydrophobic surface: 348.981	Hydrophilic surface: 141.875

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.