MMsINC Database Search


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MMsINC code: MMs01215193

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(\C(=N/C(=O)c1cc(ccc1)C)\NC(CC)C)CCC

InChI:

InChI=1/C16H24N2O2/c1-5-10-20-16(17-13(4)6-2)18-15(19)14-9-7-8-12(3)11-14/h7-9,11,13H,5-6,10H2,1-4H3,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6329 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.949	SlogP: 3.30592	Reactive groups: 0

Topological Properties
Globularity: 0.114324	Sterimol/B1: 1.969	Sterimol/B2: 3.88463	Sterimol/B3: 3.97025
Sterimol/B4: 9.64047	Sterimol/L: 14.6075

Surface and Volume Properties
Accessible surface: 580.28	Positive charged surface: 389.232	Negative charged surface: 191.048	Volume: 296
Hydrophobic surface: 472.522	Hydrophilic surface: 107.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.