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MMsINC code: MMs01829515

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc3c(cc2C(O)=O)cccc3)C)cc1

InChI:

InChI=1/C22H18N2O3/c1-13-9-20(17-12-16(27-2)7-8-19(17)23-13)24-21-11-15-6-4-3-5-14(15)10-18(21)22(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.656 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.80479	SlogP: 5.14682	Reactive groups: 0

Topological Properties
Globularity: 0.123415	Sterimol/B1: 2.30458	Sterimol/B2: 2.54259	Sterimol/B3: 6.64079
Sterimol/B4: 8.53433	Sterimol/L: 17.0823

Surface and Volume Properties
Accessible surface: 603.083	Positive charged surface: 373.234	Negative charged surface: 216.29	Volume: 341
Hydrophobic surface: 493.25	Hydrophilic surface: 109.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01829516
IBS-ZINC02311286