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MMsINC code: MMs03532726

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(Cc2ccccc2)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C23H18N2O4/c26-18-8-4-7-17(13-18)20-19(21(27)16-9-11-24-12-10-16)22(28)23(29)25(20)14-15-5-2-1-3-6-15/h1-13,20,26,28H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2392 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.9276	Reactive groups: 1

Topological Properties
Globularity: 0.149605	Sterimol/B1: 3.98714	Sterimol/B2: 4.30087	Sterimol/B3: 5.61886
Sterimol/B4: 5.84023	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 588.831	Positive charged surface: 374.142	Negative charged surface: 214.689	Volume: 360.125
Hydrophobic surface: 406.777	Hydrophilic surface: 182.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03532727
PUBCHEM-ZINC06080083