MMsINC Database Search


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MMsINC code: MMs01750357

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1ccccc1CC)C(CC)C)C

InChI:

InChI=1/C16H24N2O3/c1-5-11(3)14(15(19)21-4)18-16(20)17-13-10-8-7-9-12(13)6-2/h7-11,14H,5-6H2,1-4H3,(H2,17,18,20)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5449 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.75802	SlogP: 2.95817	Reactive groups: 0

Topological Properties
Globularity: 0.152102	Sterimol/B1: 2.4296	Sterimol/B2: 2.65065	Sterimol/B3: 5.82085
Sterimol/B4: 8.2271	Sterimol/L: 14.1886

Surface and Volume Properties
Accessible surface: 573.209	Positive charged surface: 393.005	Negative charged surface: 180.204	Volume: 301.125
Hydrophobic surface: 454.191	Hydrophilic surface: 119.018

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.