MMsINC Database Search


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MMsINC code: MMs01753411

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(O)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C16H22N2O2/c1-5-20-13-8-6-12(7-9-13)15(19)14-10-17-16(11(2)3)18(14)4/h6-11,15,19H,5H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2535 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.34837	SlogP: 3.4786	Reactive groups: 0

Topological Properties
Globularity: 0.114392	Sterimol/B1: 2.97469	Sterimol/B2: 3.93644	Sterimol/B3: 4.31296
Sterimol/B4: 6.42987	Sterimol/L: 16.4541

Surface and Volume Properties
Accessible surface: 542.7	Positive charged surface: 381.123	Negative charged surface: 161.577	Volume: 287.5
Hydrophobic surface: 418.856	Hydrophilic surface: 123.844

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.