MMsINC Database Search


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MMsINC code: MMs00178088

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H16N2O2/c18-15(16-12-8-4-5-9-12)13-10-14(19-17-13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7218 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.68138	SlogP: 3.014	Reactive groups: 0

Topological Properties
Globularity: 0.0321153	Sterimol/B1: 3.31546	Sterimol/B2: 3.61545	Sterimol/B3: 3.69995
Sterimol/B4: 3.82817	Sterimol/L: 17.1475

Surface and Volume Properties
Accessible surface: 507.891	Positive charged surface: 303.397	Negative charged surface: 204.494	Volume: 253.25
Hydrophobic surface: 434.02	Hydrophilic surface: 73.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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.