MMsINC Database Search


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MMsINC code: MMs00608645

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.96 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.80153	SlogP: 3.1211	Reactive groups: 0

Topological Properties
Globularity: 0.030218	Sterimol/B1: 2.01852	Sterimol/B2: 2.90747	Sterimol/B3: 4.64881
Sterimol/B4: 4.73633	Sterimol/L: 17.3397

Surface and Volume Properties
Accessible surface: 503.902	Positive charged surface: 331.806	Negative charged surface: 172.096	Volume: 254
Hydrophobic surface: 403.704	Hydrophilic surface: 100.198

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.