MMsINC Database Search


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MMsINC code: MMs03793513

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCCc1ccccc1)C(CC)C)C

InChI:

InChI=1/C16H24N2O3/c1-4-12(2)14(15(19)21-3)18-16(20)17-11-10-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H2,17,18,20)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2241 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.08784	SlogP: 2.11597	Reactive groups: 1

Topological Properties
Globularity: 0.0522515	Sterimol/B1: 2.51097	Sterimol/B2: 2.75024	Sterimol/B3: 3.77222
Sterimol/B4: 8.74737	Sterimol/L: 16.7493

Surface and Volume Properties
Accessible surface: 591.087	Positive charged surface: 406.118	Negative charged surface: 184.969	Volume: 300.25
Hydrophobic surface: 473.373	Hydrophilic surface: 117.714

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.