MMsINC Database Search


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MMsINC code: MMs00061403

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H16N2O2/c1-2-19-14-8-6-12(7-9-14)15(18)17-11-13-5-3-4-10-16-13/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.807 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.57128	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.038465	Sterimol/B1: 2.70691	Sterimol/B2: 3.40939	Sterimol/B3: 3.81625
Sterimol/B4: 6.4476	Sterimol/L: 16.1294

Surface and Volume Properties
Accessible surface: 523.998	Positive charged surface: 337.875	Negative charged surface: 186.123	Volume: 256.875
Hydrophobic surface: 433.299	Hydrophilic surface: 90.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.