MMsINC Database Search


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MMsINC code: MMs03279990

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1OC)\C=N\NC(=O)CC(C)C

InChI:

InChI=1/C15H22N2O3/c1-5-20-13-7-6-12(9-14(13)19-4)10-16-17-15(18)8-11(2)3/h6-7,9-11H,5,8H2,1-4H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5437 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.43779	SlogP: 2.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0170605	Sterimol/B1: 2.56507	Sterimol/B2: 2.75173	Sterimol/B3: 3.38406
Sterimol/B4: 7.90827	Sterimol/L: 18.2451

Surface and Volume Properties
Accessible surface: 580.26	Positive charged surface: 432.504	Negative charged surface: 147.756	Volume: 285.375
Hydrophobic surface: 431.403	Hydrophilic surface: 148.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.