MMsINC Database Search


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MMsINC code: MMs01172598

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(CCO\C(=N/C(=O)c1ccccc1C)\NC(CC)C)CC

InChI:

InChI=1/C17H26N2O3/c1-5-14(4)18-17(22-12-11-21-6-2)19-16(20)15-10-8-7-9-13(15)3/h7-10,14H,5-6,11-12H2,1-4H3,(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8502 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.88987	SlogP: 2.93242	Reactive groups: 0

Topological Properties
Globularity: 0.128691	Sterimol/B1: 2.27091	Sterimol/B2: 2.56137	Sterimol/B3: 6.20584
Sterimol/B4: 7.88566	Sterimol/L: 16.8063

Surface and Volume Properties
Accessible surface: 620.624	Positive charged surface: 439.103	Negative charged surface: 181.521	Volume: 321.75
Hydrophobic surface: 525.108	Hydrophilic surface: 95.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.