MMsINC Database Search


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MMsINC code: MMs02916973

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ncc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-3-14(20-13-7-5-4-6-8-13)16(19)18-15-10-9-12(2)11-17-15/h4-11,14H,3H2,1-2H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.048 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.17426	SlogP: 3.18612	Reactive groups: 0

Topological Properties
Globularity: 0.0532091	Sterimol/B1: 2.41607	Sterimol/B2: 2.76427	Sterimol/B3: 4.65444
Sterimol/B4: 6.42821	Sterimol/L: 16.7036

Surface and Volume Properties
Accessible surface: 531.206	Positive charged surface: 338.781	Negative charged surface: 192.425	Volume: 273.625
Hydrophobic surface: 453.192	Hydrophilic surface: 78.014

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.