MMsINC Database Search


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MMsINC code: MMs01216001

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C15H22N2O3/c1-5-9-20-15(16-11(2)3)17-14(18)12-7-6-8-13(10-12)19-4/h6-8,10-11H,5,9H2,1-4H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5137 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.32369	SlogP: 2.616	Reactive groups: 0

Topological Properties
Globularity: 0.0360036	Sterimol/B1: 2.03415	Sterimol/B2: 3.32219	Sterimol/B3: 3.3362
Sterimol/B4: 9.95236	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 568.961	Positive charged surface: 411.112	Negative charged surface: 157.849	Volume: 285
Hydrophobic surface: 454.13	Hydrophilic surface: 114.831

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.