MMsINC Database Search


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MMsINC code: MMs02675172

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N(CCO)C1CCCCC1

InChI:

InChI=1/C17H26N2O4/c1-22-14-8-9-15(16(12-14)23-2)18-17(21)19(10-11-20)13-6-4-3-5-7-13/h8-9,12-13,20H,3-7,10-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0458 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.69156	SlogP: 2.8627	Reactive groups: 0

Topological Properties
Globularity: 0.0800071	Sterimol/B1: 1.969	Sterimol/B2: 3.80507	Sterimol/B3: 3.94632
Sterimol/B4: 8.67072	Sterimol/L: 14.8357

Surface and Volume Properties
Accessible surface: 579.97	Positive charged surface: 482.169	Negative charged surface: 97.8009	Volume: 321.125
Hydrophobic surface: 513.814	Hydrophilic surface: 66.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.