MMsINC Database Search


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MMsINC code: MMs02025079

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1c2c3c(cc1)C(=O)N(CCc1c4c([nH]c1)cccc4)C(=O)c3ccc2

InChI:

InChI=1/C22H16N2O3/c25-19-9-8-17-20-15(19)5-3-6-16(20)21(26)24(22(17)27)11-10-13-12-23-18-7-2-1-4-14(13)18/h1-9,12,23,25H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9718 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.56993	SlogP: 3.86537	Reactive groups: 0

Topological Properties
Globularity: 0.0125268	Sterimol/B1: 2.74219	Sterimol/B2: 2.74421	Sterimol/B3: 3.13577
Sterimol/B4: 6.84578	Sterimol/L: 17.5926

Surface and Volume Properties
Accessible surface: 581.722	Positive charged surface: 324.511	Negative charged surface: 242.725	Volume: 328.625
Hydrophobic surface: 437.332	Hydrophilic surface: 144.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.