MMsINC Database Search


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MMsINC code: MMs01989864

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(CC)C

InChI:

InChI=1/C16H22N2O3/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-6-4-5-7-14(13)16(20)21/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3838 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.29734	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.158	Sterimol/B1: 3.13082	Sterimol/B2: 3.35892	Sterimol/B3: 4.43862
Sterimol/B4: 6.65281	Sterimol/L: 13.6955

Surface and Volume Properties
Accessible surface: 517.268	Positive charged surface: 359.462	Negative charged surface: 157.806	Volume: 287.125
Hydrophobic surface: 374.977	Hydrophilic surface: 142.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.