MMsINC Database Search


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MMsINC code: MMs03236334

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

Oc1cc(ccc1O)\C=N\NC(=O)CCCCCC

InChI:

InChI=1/C14H20N2O3/c1-2-3-4-5-6-14(19)16-15-10-11-7-8-12(17)13(18)9-11/h7-10,17-18H,2-6H2,1H3,(H,16,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7149 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.31636	SlogP: 2.5183	Reactive groups: 0

Topological Properties
Globularity: 0.00958147	Sterimol/B1: 2.37402	Sterimol/B2: 2.44285	Sterimol/B3: 3.47186
Sterimol/B4: 4.43558	Sterimol/L: 20.08

Surface and Volume Properties
Accessible surface: 559.159	Positive charged surface: 394.704	Negative charged surface: 164.455	Volume: 266.25
Hydrophobic surface: 357.916	Hydrophilic surface: 201.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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.