MMsINC Database Search


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MMsINC code: MMs00288004

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC(C)C

InChI:

InChI=1/C16H20N2O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5965 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.30733	SlogP: 2.94947	Reactive groups: 0

Topological Properties
Globularity: 0.0810695	Sterimol/B1: 2.53751	Sterimol/B2: 3.22005	Sterimol/B3: 4.44209
Sterimol/B4: 8.66254	Sterimol/L: 14.1766

Surface and Volume Properties
Accessible surface: 509.308	Positive charged surface: 326.881	Negative charged surface: 176.955	Volume: 272.25
Hydrophobic surface: 347.547	Hydrophilic surface: 161.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.