MMsINC Database Search


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MMsINC code: MMs01972233

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)C)cc2)CC

InChI:

InChI=1/C15H14N2O2/c1-3-17-13-8-7-12(16-9(2)18)10-5-4-6-11(14(10)13)15(17)19/h4-8H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2634 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.01792	SlogP: 2.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0340955	Sterimol/B1: 2.07447	Sterimol/B2: 2.41107	Sterimol/B3: 3.45085
Sterimol/B4: 7.43487	Sterimol/L: 13.6753

Surface and Volume Properties
Accessible surface: 465.709	Positive charged surface: 275.023	Negative charged surface: 180.507	Volume: 243.375
Hydrophobic surface: 359.27	Hydrophilic surface: 106.439

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.