MMsINC Database Search


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MMsINC code: MMs02710860

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C12H16N2O3/c1-3-11(15)13-14-12(16)8-9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2633 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.13648	SlogP: 0.79507	Reactive groups: 0

Topological Properties
Globularity: 0.0467046	Sterimol/B1: 3.18047	Sterimol/B2: 3.46988	Sterimol/B3: 3.51307
Sterimol/B4: 4.28954	Sterimol/L: 17.5436

Surface and Volume Properties
Accessible surface: 491.585	Positive charged surface: 339.499	Negative charged surface: 152.086	Volume: 232.25
Hydrophobic surface: 359.014	Hydrophilic surface: 132.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.