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MMsINC code: MMs02202231

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(NCC=C)c3ccc2)c1ccccc1

InChI:

InChI=1/C21H16N2O2/c1-2-13-22-18-12-11-17-19-15(18)9-6-10-16(19)20(24)23(21(17)25)14-7-4-3-5-8-14/h2-12,22H,1,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.799 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.92916	SlogP: 4.2383	Reactive groups: 0

Topological Properties
Globularity: 0.0392645	Sterimol/B1: 3.0754	Sterimol/B2: 3.34817	Sterimol/B3: 4.20631
Sterimol/B4: 6.67576	Sterimol/L: 18.7699

Surface and Volume Properties
Accessible surface: 579.755	Positive charged surface: 310.483	Negative charged surface: 257.644	Volume: 316.625
Hydrophobic surface: 453.903	Hydrophilic surface: 125.852

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.