MMsINC Database Search


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MMsINC code: MMs00843357

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC(C)C

InChI:

InChI=1/C16H22N2O2/c1-11(2)17-16(20)14-8-9-15(19)18(14)10-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1565 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.95846	SlogP: 2.27702	Reactive groups: 0

Topological Properties
Globularity: 0.0805601	Sterimol/B1: 3.23313	Sterimol/B2: 3.23668	Sterimol/B3: 4.46876
Sterimol/B4: 6.20081	Sterimol/L: 15.7675

Surface and Volume Properties
Accessible surface: 539.918	Positive charged surface: 350.575	Negative charged surface: 189.343	Volume: 286.875
Hydrophobic surface: 430.75	Hydrophilic surface: 109.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.