MMsINC Database Search


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MMsINC code: MMs00656758

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)Nc1nc(ccc1)C)C)c1ccccc1C

InChI:

InChI=1/C16H18N2O2/c1-11-7-4-5-9-14(11)20-13(3)16(19)18-15-10-6-8-12(2)17-15/h4-10,13H,1-3H3,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9379 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.28588	SlogP: 3.10444	Reactive groups: 0

Topological Properties
Globularity: 0.0392542	Sterimol/B1: 2.24293	Sterimol/B2: 3.40329	Sterimol/B3: 3.40367
Sterimol/B4: 6.78794	Sterimol/L: 16.1477

Surface and Volume Properties
Accessible surface: 533.71	Positive charged surface: 327.852	Negative charged surface: 205.858	Volume: 273.25
Hydrophobic surface: 461.411	Hydrophilic surface: 72.299

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.