MMsINC Database Search


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MMsINC code: MMs03236338

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)CCCCCC

InChI:

InChI=1/C15H22N2O2/c1-3-4-5-6-7-15(18)17-16-12-13-8-10-14(19-2)11-9-13/h8-12H,3-7H2,1-2H3,(H,17,18)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0347 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.09064	SlogP: 3.1157	Reactive groups: 0

Topological Properties
Globularity: 0.00888187	Sterimol/B1: 2.37578	Sterimol/B2: 2.37612	Sterimol/B3: 2.80231
Sterimol/B4: 5.57787	Sterimol/L: 21.0007

Surface and Volume Properties
Accessible surface: 576.877	Positive charged surface: 425.7	Negative charged surface: 151.177	Volume: 279.125
Hydrophobic surface: 461.807	Hydrophilic surface: 115.07

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.