MMsINC Database Search


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MMsINC code: MMs00737613

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NC(CCc1ccccc1)C)C(=O)NCCCC

InChI:

InChI=1/C16H24N2O2/c1-3-4-12-17-15(19)16(20)18-13(2)10-11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,17,19)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5522 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.33823	SlogP: 2.04017	Reactive groups: 0

Topological Properties
Globularity: 0.0383215	Sterimol/B1: 2.90517	Sterimol/B2: 3.71242	Sterimol/B3: 3.8487
Sterimol/B4: 6.13961	Sterimol/L: 19.3737

Surface and Volume Properties
Accessible surface: 591.467	Positive charged surface: 395.553	Negative charged surface: 195.914	Volume: 295.125
Hydrophobic surface: 457.707	Hydrophilic surface: 133.76

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.