MMsINC Database Search


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MMsINC code: MMs00431692

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(C(=O)N1CCC(CC1)C(=O)N)C)c1cc(ccc1)C

InChI:

InChI=1/C16H22N2O3/c1-11-4-3-5-14(10-11)21-12(2)16(20)18-8-6-13(7-9-18)15(17)19/h3-5,10,12-13H,6-9H2,1-2H3,(H2,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7579 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.89039	SlogP: 1.48622	Reactive groups: 0

Topological Properties
Globularity: 0.084525	Sterimol/B1: 2.85915	Sterimol/B2: 3.97977	Sterimol/B3: 4.85553
Sterimol/B4: 5.26098	Sterimol/L: 16.3098

Surface and Volume Properties
Accessible surface: 538.977	Positive charged surface: 357.322	Negative charged surface: 181.654	Volume: 285.5
Hydrophobic surface: 385.478	Hydrophilic surface: 153.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.