MMsINC Database Search


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MMsINC code: MMs01165323

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CCCN/C(/OC)=N\C(=O)c1ccccc1C)C

InChI:

InChI=1/C14H20N2O3/c1-11-7-4-5-8-12(11)13(17)16-14(19-3)15-9-6-10-18-2/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9731 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.90824	SlogP: 1.76372	Reactive groups: 0

Topological Properties
Globularity: 0.0979408	Sterimol/B1: 2.17878	Sterimol/B2: 2.26945	Sterimol/B3: 5.93699
Sterimol/B4: 8.60539	Sterimol/L: 15.5505

Surface and Volume Properties
Accessible surface: 552.353	Positive charged surface: 421.353	Negative charged surface: 131	Volume: 269.375
Hydrophobic surface: 498.844	Hydrophilic surface: 53.509

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.