MMsINC Database Search


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MMsINC code: MMs01792803

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H16N2O2/c25-21-12-17(18-13-23-19-10-4-3-9-16(18)19)22(26)24(21)20-11-5-7-14-6-1-2-8-15(14)20/h1-11,13,17,23H,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0069 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.77076	SlogP: 4.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0690486	Sterimol/B1: 2.46411	Sterimol/B2: 3.25243	Sterimol/B3: 4.45669
Sterimol/B4: 7.33316	Sterimol/L: 16.1595

Surface and Volume Properties
Accessible surface: 567.991	Positive charged surface: 280.443	Negative charged surface: 273.338	Volume: 323.375
Hydrophobic surface: 462.246	Hydrophilic surface: 105.745

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.