MMsINC Database Search


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MMsINC code: MMs03416483

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\C1N(C=CC=C1)C

InChI:

InChI=1/C17H16N2O/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14/h2-12,15,20H,1H3/b11-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0935 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.06889	SlogP: 3.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0876557	Sterimol/B1: 2.3292	Sterimol/B2: 3.55503	Sterimol/B3: 5.73061
Sterimol/B4: 5.82065	Sterimol/L: 14.1558

Surface and Volume Properties
Accessible surface: 517.94	Positive charged surface: 330.225	Negative charged surface: 182.872	Volume: 269.125
Hydrophobic surface: 437.516	Hydrophilic surface: 80.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.