MMsINC Database Search


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MMsINC code: MMs01199323

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NC(C)C

InChI:

InChI=1/C14H20N2O3/c1-5-19-14(15-10(2)3)16-13(17)11-7-6-8-12(9-11)18-4/h6-10H,5H2,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8285 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.12192	SlogP: 2.2259	Reactive groups: 0

Topological Properties
Globularity: 0.0799907	Sterimol/B1: 2.56456	Sterimol/B2: 3.67872	Sterimol/B3: 3.77653
Sterimol/B4: 8.29592	Sterimol/L: 14.9946

Surface and Volume Properties
Accessible surface: 539.367	Positive charged surface: 378.763	Negative charged surface: 160.604	Volume: 270.875
Hydrophobic surface: 422.529	Hydrophilic surface: 116.838

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.