MMsINC Database Search


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MMsINC code: MMs02876524

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CCCCCC)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-2-3-4-8-11-18-15(19)14(17-16(18)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5769 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.9385	SlogP: 2.72977	Reactive groups: 0

Topological Properties
Globularity: 0.0420462	Sterimol/B1: 2.44832	Sterimol/B2: 3.27465	Sterimol/B3: 4.43984
Sterimol/B4: 4.74945	Sterimol/L: 19.0679

Surface and Volume Properties
Accessible surface: 556.13	Positive charged surface: 369.881	Negative charged surface: 186.249	Volume: 285
Hydrophobic surface: 437.918	Hydrophilic surface: 118.212

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.