MMsINC Database Search


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MMsINC code: MMs01188216

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)c1c(n(nc1CCC)-c1ccccc1C)CC

InChI:

InChI=1/C16H20N2O2/c1-4-8-12-15(16(19)20)13(5-2)18(17-12)14-10-7-6-9-11(14)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5495 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.2142	SlogP: 3.39376	Reactive groups: 0

Topological Properties
Globularity: 0.131207	Sterimol/B1: 2.96341	Sterimol/B2: 3.46811	Sterimol/B3: 3.60529
Sterimol/B4: 6.61793	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 515.88	Positive charged surface: 325.54	Negative charged surface: 190.34	Volume: 280.875
Hydrophobic surface: 386.408	Hydrophilic surface: 129.472

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

MMs01188217
COMGENEX-ZINC06696450