MMsINC Database Search


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MMsINC code: MMs00539755

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)NCCCN(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4215 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.1466	SlogP: 2.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0196303	Sterimol/B1: 2.34327	Sterimol/B2: 3.49867	Sterimol/B3: 3.88488
Sterimol/B4: 6.65589	Sterimol/L: 17.3617

Surface and Volume Properties
Accessible surface: 539.751	Positive charged surface: 388.621	Negative charged surface: 140.306	Volume: 277.25
Hydrophobic surface: 456.244	Hydrophilic surface: 83.507

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

MMs00539756
CHEMBLOCK-ZINC03666920