MMsINC Database Search


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MMsINC code: MMs03508725

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

Oc1cc(ccc1)/C(=N\NC(=O)CCCCCC)/C

InChI:

InChI=1/C15H22N2O2/c1-3-4-5-6-10-15(19)17-16-12(2)13-8-7-9-14(18)11-13/h7-9,11,18H,3-6,10H2,1-2H3,(H,17,19)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6541 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.98447	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0246519	Sterimol/B1: 2.98489	Sterimol/B2: 3.0016	Sterimol/B3: 4.75088
Sterimol/B4: 5.30378	Sterimol/L: 18.2554

Surface and Volume Properties
Accessible surface: 564.109	Positive charged surface: 385.835	Negative charged surface: 178.274	Volume: 276.125
Hydrophobic surface: 429.406	Hydrophilic surface: 134.703

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.