MMsINC Database Search


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MMsINC code: MMs00535379

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(CCCCCC)c1ccccc1\C=N\NC(=O)C(C)C

InChI:

InChI=1/C17H26N2O2/c1-4-5-6-9-12-21-16-11-8-7-10-15(16)13-18-19-17(20)14(2)3/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8706 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -4.30617	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0333692	Sterimol/B1: 2.81036	Sterimol/B2: 3.19917	Sterimol/B3: 5.88976
Sterimol/B4: 8.82419	Sterimol/L: 15.0381

Surface and Volume Properties
Accessible surface: 607.898	Positive charged surface: 448.876	Negative charged surface: 159.022	Volume: 314.375
Hydrophobic surface: 489.348	Hydrophilic surface: 118.55

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

MMs00535380
CHEMBLOCK-ZINC03081462