MMsINC Database Search


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MMsINC code: MMs03252035

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NN\C=C\C(=O)C(C)(C)C

InChI:

InChI=1/C15H20N2O3/c1-15(2,3)13(18)8-9-16-17-14(19)11-6-5-7-12(10-11)20-4/h5-10,16H,1-4H3,(H,17,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.23 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.49527	SlogP: 2.0585	Reactive groups: 1

Topological Properties
Globularity: 0.0206707	Sterimol/B1: 3.13587	Sterimol/B2: 3.6241	Sterimol/B3: 3.62421
Sterimol/B4: 4.87659	Sterimol/L: 19.1188

Surface and Volume Properties
Accessible surface: 558.906	Positive charged surface: 349.71	Negative charged surface: 209.196	Volume: 279.875
Hydrophobic surface: 401.26	Hydrophilic surface: 157.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03252036
PUBCHEM-ZINC05379480