MMsINC Database Search


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MMsINC code: MMs02907435

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1c2c(N(CC(=O)NCC(C)C)C1=O)cccc2

InChI:

InChI=1/C14H16N2O3/c1-9(2)7-15-12(17)8-16-11-6-4-3-5-10(11)13(18)14(16)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8788 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.83805	SlogP: 0.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0677474	Sterimol/B1: 2.59327	Sterimol/B2: 3.55309	Sterimol/B3: 4.02772
Sterimol/B4: 6.254	Sterimol/L: 15.0271

Surface and Volume Properties
Accessible surface: 499.89	Positive charged surface: 302.336	Negative charged surface: 197.554	Volume: 250.75
Hydrophobic surface: 324.65	Hydrophilic surface: 175.24

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.