MMsINC Database Search


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MMsINC code: MMs01646525

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(C(=O)NCC(=O)Nc1c(cccc1C)C)C)C(=O)CC

InChI:

InChI=1/C16H22N2O4/c1-5-14(20)22-12(4)16(21)17-9-13(19)18-15-10(2)7-6-8-11(15)3/h6-8,12H,5,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0884 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.02499	SlogP: 1.69984	Reactive groups: 1

Topological Properties
Globularity: 0.0416437	Sterimol/B1: 3.02688	Sterimol/B2: 3.90018	Sterimol/B3: 4.24308
Sterimol/B4: 4.99294	Sterimol/L: 19.1127

Surface and Volume Properties
Accessible surface: 596.896	Positive charged surface: 384.452	Negative charged surface: 212.444	Volume: 300.5
Hydrophobic surface: 444.308	Hydrophilic surface: 152.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.