MMsINC Database Search


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MMsINC code: MMs00746572

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(NCC(CCCC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H26N2O2/c1-4-6-7-14(5-2)12-18-17(21)15-8-10-16(11-9-15)19-13(3)20/h8-11,14H,4-7,12H2,1-3H3,(H,18,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1392 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -4.53209	SlogP: 3.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0384558	Sterimol/B1: 2.3669	Sterimol/B2: 2.68179	Sterimol/B3: 5.30845
Sterimol/B4: 5.34154	Sterimol/L: 20.6137

Surface and Volume Properties
Accessible surface: 596.179	Positive charged surface: 398.463	Negative charged surface: 197.716	Volume: 310.375
Hydrophobic surface: 460.376	Hydrophilic surface: 135.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.