MMsINC Database Search


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MMsINC code: MMs00654056

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

o1nc(cc1C)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C15H16N2O2/c1-10-9-14(17-19-10)15(18)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9,13H,4,6,8H2,1H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2784 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.31243	SlogP: 2.88589	Reactive groups: 0

Topological Properties
Globularity: 0.0507293	Sterimol/B1: 2.87463	Sterimol/B2: 3.68707	Sterimol/B3: 4.70986
Sterimol/B4: 5.15147	Sterimol/L: 14.7011

Surface and Volume Properties
Accessible surface: 484.977	Positive charged surface: 286.005	Negative charged surface: 198.972	Volume: 247.25
Hydrophobic surface: 420.18	Hydrophilic surface: 64.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.