MMsINC Database Search


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MMsINC code: MMs00028441

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1C2C(OCC2OC)C(NC(=O)c2ccc(N(C)C)cc2)C1

InChI:

InChI=1/C16H22N2O4/c1-18(2)11-6-4-10(5-7-11)16(19)17-12-8-21-15-13(20-3)9-22-14(12)15/h4-7,12-15H,8-9H2,1-3H3,(H,17,19)/t12-,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.113 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.18402	SlogP: 0.6636	Reactive groups: 0

Topological Properties
Globularity: 0.0297932	Sterimol/B1: 3.57229	Sterimol/B2: 3.64276	Sterimol/B3: 3.82086
Sterimol/B4: 4.41153	Sterimol/L: 19.0267

Surface and Volume Properties
Accessible surface: 567.911	Positive charged surface: 457.846	Negative charged surface: 110.065	Volume: 298.5
Hydrophobic surface: 496.669	Hydrophilic surface: 71.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.