MMsINC Database Search


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MMsINC code: MMs03648236

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)Nc1ncccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O2/c1-11-6-8-14(9-7-11)20-13(3)16(19)18-15-12(2)5-4-10-17-15/h4-10,13H,1-3H3,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6576 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.44641	SlogP: 3.10444	Reactive groups: 0

Topological Properties
Globularity: 0.0360527	Sterimol/B1: 2.55112	Sterimol/B2: 3.73215	Sterimol/B3: 4.78228
Sterimol/B4: 5.011	Sterimol/L: 17.0496

Surface and Volume Properties
Accessible surface: 533.485	Positive charged surface: 336.71	Negative charged surface: 196.776	Volume: 273.625
Hydrophobic surface: 463.145	Hydrophilic surface: 70.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.