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MMsINC code: MMs02220098

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)CCC(O)=O

InChI:

InChI=1/C18H16N2O3/c21-17(22)11-10-16-19-15-9-5-4-8-14(15)18(23)20(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4757 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.61304	SlogP: 3.5038	Reactive groups: 0

Topological Properties
Globularity: 0.12746	Sterimol/B1: 2.22748	Sterimol/B2: 3.26468	Sterimol/B3: 5.24568
Sterimol/B4: 9.93894	Sterimol/L: 13.1113

Surface and Volume Properties
Accessible surface: 533.042	Positive charged surface: 307.611	Negative charged surface: 225.432	Volume: 288.875
Hydrophobic surface: 397.309	Hydrophilic surface: 135.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02220099
NCID-ZINC01556704