MMsINC Database Search


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MMsINC code: MMs01247911

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C)c1cc(OC)ccc1C(NNC(OC(C)(C)C)=O)=C

InChI:

InChI=1/C15H22N2O4/c1-10(16-17-14(18)21-15(2,3)4)12-8-7-11(19-5)9-13(12)20-6/h7-9,16H,1H2,2-6H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0553 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.94929	SlogP: 2.7038	Reactive groups: 1

Topological Properties
Globularity: 0.107572	Sterimol/B1: 3.29612	Sterimol/B2: 3.90042	Sterimol/B3: 4.59176
Sterimol/B4: 5.48335	Sterimol/L: 16.2971

Surface and Volume Properties
Accessible surface: 572.21	Positive charged surface: 412.1	Negative charged surface: 160.111	Volume: 292.875
Hydrophobic surface: 418.151	Hydrophilic surface: 154.059

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: no related molecules available.