MMsINC Database Search


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MMsINC code: MMs02691760

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N\C(=C\c2cc(ccc2)C)\C(=O)NC1CC(C)C

InChI:

InChI=1/C16H20N2O2/c1-10(2)7-13-15(19)18-14(16(20)17-13)9-12-6-4-5-11(3)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,20)(H,18,19)/b14-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5924 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.45713	SlogP: 1.99662	Reactive groups: 0

Topological Properties
Globularity: 0.0566183	Sterimol/B1: 2.85926	Sterimol/B2: 3.51042	Sterimol/B3: 4.20444
Sterimol/B4: 5.25372	Sterimol/L: 15.3026

Surface and Volume Properties
Accessible surface: 516.937	Positive charged surface: 323.828	Negative charged surface: 193.109	Volume: 274.125
Hydrophobic surface: 367.746	Hydrophilic surface: 149.191

Pharmacophoric Properties
Hydrogen bond donors: 2	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.