MMsINC Database Search


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MMsINC code: MMs02118660

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

o1cccc1C(Oc1ccc(cc1)-c1nc(ccn1)-c1ccc(OC)cc1)=O

InChI:

InChI=1/C22H16N2O4/c1-26-17-8-4-15(5-9-17)19-12-13-23-21(24-19)16-6-10-18(11-7-16)28-22(25)20-3-2-14-27-20/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.315 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -7.28459	SlogP: 4.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0132545	Sterimol/B1: 2.71362	Sterimol/B2: 3.09602	Sterimol/B3: 3.46116
Sterimol/B4: 7.81121	Sterimol/L: 22.1272

Surface and Volume Properties
Accessible surface: 649.423	Positive charged surface: 368.755	Negative charged surface: 268.731	Volume: 349.25
Hydrophobic surface: 564.697	Hydrophilic surface: 84.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.