MMsINC Database Search


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MMsINC code: MMs00178140

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCCC1

InChI:

InChI=1/C15H16N2O2/c1-11-4-6-12(7-5-11)14-10-13(16-19-14)15(18)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3076 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.64577	SlogP: 2.88602	Reactive groups: 0

Topological Properties
Globularity: 0.0128376	Sterimol/B1: 2.71355	Sterimol/B2: 2.96748	Sterimol/B3: 3.63756
Sterimol/B4: 4.22046	Sterimol/L: 16.9999

Surface and Volume Properties
Accessible surface: 499.885	Positive charged surface: 318.587	Negative charged surface: 181.297	Volume: 253
Hydrophobic surface: 442.317	Hydrophilic surface: 57.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.