MMsINC Database Search


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MMsINC code: MMs00168602

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1ccncc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/h2-12,19,26H,13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.428 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.17431	SlogP: 3.8236	Reactive groups: 1

Topological Properties
Globularity: 0.108413	Sterimol/B1: 4.15931	Sterimol/B2: 4.22765	Sterimol/B3: 4.6998
Sterimol/B4: 6.23248	Sterimol/L: 17.6964

Surface and Volume Properties
Accessible surface: 608.254	Positive charged surface: 384.574	Negative charged surface: 223.68	Volume: 359.25
Hydrophobic surface: 455.319	Hydrophilic surface: 152.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00168604
ASINEX-ZINC00797969