MMsINC Database Search


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MMsINC code: MMs02739890

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C16H24N2O2/c1-5-11(3)17-15(19)13-7-9-14(10-8-13)16(20)18-12(4)6-2/h7-12H,5-6H2,1-4H3,(H,17,19)(H,18,20)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7024 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.38952	SlogP: 2.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0552966	Sterimol/B1: 2.49079	Sterimol/B2: 2.50013	Sterimol/B3: 4.50747
Sterimol/B4: 6.52998	Sterimol/L: 16.1833

Surface and Volume Properties
Accessible surface: 569.903	Positive charged surface: 369.638	Negative charged surface: 200.265	Volume: 297
Hydrophobic surface: 421.291	Hydrophilic surface: 148.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.