MMsINC Database Search


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MMsINC code: MMs00843358

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2076 kcal/mol

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

Topological Properties
Globularity: 0.109473	Sterimol/B1: 2.50701	Sterimol/B2: 2.54425	Sterimol/B3: 4.73584
Sterimol/B4: 7.99219	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 531.534	Positive charged surface: 349.2	Negative charged surface: 182.334	Volume: 285.25
Hydrophobic surface: 422.63	Hydrophilic surface: 108.904

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.