MMsINC Database Search


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MMsINC code: MMs02749675

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1cc(ccc1)C1N(N=C(C1)c1ccccc1)C(=O)C

InChI:

InChI=1/C17H16N2O2/c1-12(20)19-17(14-8-5-9-15(21)10-14)11-16(18-19)13-6-3-2-4-7-13/h2-10,17,21H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.098 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.40713	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.111521	Sterimol/B1: 2.338	Sterimol/B2: 3.56045	Sterimol/B3: 4.56648
Sterimol/B4: 8.29589	Sterimol/L: 15.1266

Surface and Volume Properties
Accessible surface: 524.159	Positive charged surface: 310.351	Negative charged surface: 213.808	Volume: 275.875
Hydrophobic surface: 430.829	Hydrophilic surface: 93.33

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