MMsINC Database Search


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MMsINC code: MMs02738964

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4369 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.83323	SlogP: 2.57979	Reactive groups: 0

Topological Properties
Globularity: 0.0616095	Sterimol/B1: 2.0791	Sterimol/B2: 3.68769	Sterimol/B3: 3.79782
Sterimol/B4: 7.11335	Sterimol/L: 16.0635

Surface and Volume Properties
Accessible surface: 514.013	Positive charged surface: 352.625	Negative charged surface: 161.387	Volume: 256.875
Hydrophobic surface: 450.548	Hydrophilic surface: 63.465

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.