MMsINC Database Search


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MMsINC code: MMs02101076

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OCC(NC(=O)NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C16H24N2O2/c19-12-15(11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,19H,2,5-6,9-12H2,(H2,17,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0368 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.7023	SlogP: 2.22187	Reactive groups: 1

Topological Properties
Globularity: 0.0822199	Sterimol/B1: 2.54222	Sterimol/B2: 3.32874	Sterimol/B3: 3.68154
Sterimol/B4: 8.76526	Sterimol/L: 14.4431

Surface and Volume Properties
Accessible surface: 549.722	Positive charged surface: 394.049	Negative charged surface: 155.672	Volume: 287.625
Hydrophobic surface: 460.653	Hydrophilic surface: 89.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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.