MMsINC Database Search


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MMsINC code: MMs00734787

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)NCC=C)C

InChI:

InChI=1/C17H16N2O2/c1-3-10-18-16(20)11(2)19-14-9-5-7-12-6-4-8-13(15(12)14)17(19)21/h3-9,11H,1,10H2,2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2772 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.47727	SlogP: 2.4907	Reactive groups: 0

Topological Properties
Globularity: 0.097525	Sterimol/B1: 2.20771	Sterimol/B2: 4.48972	Sterimol/B3: 5.54404
Sterimol/B4: 6.07366	Sterimol/L: 16.1437

Surface and Volume Properties
Accessible surface: 516.607	Positive charged surface: 293.63	Negative charged surface: 212.878	Volume: 275.125
Hydrophobic surface: 378.886	Hydrophilic surface: 137.721

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.